CN1083446C - 2－氯噻唑化合物的制备方法 - Google Patents

2－氯噻唑化合物的制备方法 Download PDF

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CN1083446C
CN1083446C CN96198745A CN96198745A CN1083446C CN 1083446 C CN1083446 C CN 1083446C CN 96198745 A CN96198745 A CN 96198745A CN 96198745 A CN96198745 A CN 96198745A CN 1083446 C CN1083446 C CN 1083446C
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亨利·萨切潘斯基
托马斯·戈贝尔
奥特马·F·休特
安东尼·C·奥沙利文
马塞尔·森
托马斯·拉波尔德
彼得·梅恩费施
托马斯·皮特纳
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Syngenta Participations AG
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    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07D—HETEROCYCLIC COMPOUNDS
    • C07D277/00—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings
    • C07D277/02—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings not condensed with other rings
    • C07D277/20—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings not condensed with other rings having two or three double bonds between ring members or between ring members and non-ring members
    • C07D277/32—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings not condensed with other rings having two or three double bonds between ring members or between ring members and non-ring members with hetero atoms or with carbon atoms having three bonds to hetero atoms with at the most one bond to halogen, e.g. ester or nitrile radicals, directly attached to ring carbon atoms
    • C—CHEMISTRY; METALLURGY
    • C07—ORGANIC CHEMISTRY
    • C07D—HETEROCYCLIC COMPOUNDS
    • C07D277/00—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings
    • C07D277/02—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings not condensed with other rings
    • C07D277/20—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings not condensed with other rings having two or three double bonds between ring members or between ring members and non-ring members
    • C07D277/32—Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings not condensed with other rings having two or three double bonds between ring members or between ring members and non-ring members with hetero atoms or with carbon atoms having three bonds to hetero atoms with at the most one bond to halogen, e.g. ester or nitrile radicals, directly attached to ring carbon atoms
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    • C07D417/00—Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group C07D415/00
    • C07D417/02—Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group C07D415/00 containing two hetero rings
    • C07D417/06—Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group C07D415/00 containing two hetero rings linked by a carbon chain containing only aliphatic carbon atoms
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    • C07—ORGANIC CHEMISTRY
    • C07D—HETEROCYCLIC COMPOUNDS
    • C07D417/00—Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group C07D415/00
    • C07D417/02—Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group C07D415/00 containing two hetero rings
    • C07D417/12—Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group C07D415/00 containing two hetero rings linked by a chain containing hetero atoms as chain links

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Abstract

本发明涉及一种制备式(I)化合物的方法，其中X是CH或N，Y是NO2或CN，Z是CHR3、O、NR3或S，R1和R2可每一个单独为氢或者未取代或R4取代的烷基或者一起是一个二或三元的链烯桥，或者一个其中一元被杂元取代的二或三元的链烯桥，该杂元可选自NR5、O或S，R3是H或者未取代或R4取代的烷基，R4是一个未取代或取代的芳基或杂芳基，以及R5是H或烷基，该方法包括括a)将式(II)化合物与一种氯化剂反应，或者b1)先将式(IV)化合物与式(V)化合物反应，以及b2)接下来将由此得到的式(II)化合物，经或者不经中间分离，与一种氯化剂反应，本发明还涉及本方法中所用的中间产品，这些中间产品的使用以及这些中间产品的制备方法。

Description

2-氯噻唑化合物的制备方法
本发明涉及一种式I化合物的制备方法，该方法包括a)将式II化合物与一种氯化剂反应，或者b1)先将式IV化合物以游离或一种盐的形式与式V化合物反应，且b2)接下来将由此得到的式II化合物，经或不经中间分离，与一种氯化剂反应。本发明还涉及本方法中用到的中间产品，这些产品的使用以及这些中间产品的制备方法。其中X是CH或N，Y是NO2或CN，Z是CHR3、O、NR3或S，R1和R2或者每一个单独为H或者未取代或R4取代的烷基，或者合在一起是一个二元或三元的链烯桥，或者是一个其中的一元被杂元取代的二元或三元链烯桥，该杂元可选自NR5、O或S，R3是氢或者未取代或R4取代的烷基，R4是一个未取代或取代的芳基或杂芳基，以及R5是H或烷基。
Figure C9619874500042
其中X、Y、Z、R1和R2的定义如式I，n是0、1或2，R6是未取代或R8取代的烷基、未取代或R8取代的链烯基、未取代或R8取代的炔基、环烷基、未取代或取代的芳基、杂芳基、SR7、(亚烷基)SH或(亚烷基)SR7，R7是未取代或R4取代的烷基、未取代或R4取代的链烯基、未取代或R4取代的炔基、环烷基、未取代或取代的芳基、杂芳基或一个式III的基团。
Figure C9619874500051
其中X、Y、Z、R1和R2的定义如式II，和R8是一个未取代或取代的芳基或杂芳基，-COOH，-COOM，其中M是一种碱金属，或者-COO-C1-C8-烷基，其中R6和n的定义如式II中，且无论碱是否存在，X1均为一个离去基团，
Figure C9619874500053
式V是已知的化合物，或者可通过众所周知的方法制备，且其中R1、R2、X、Y和Z的定义如式I中。
现有制备式I化合物的方法需要特别是2-氯-5-氯甲基噻唑作为起始原料。但是后者为直接接触性有害物质，因此需要用无害的化合物代替该化合物。通过本发明的制备方法已实现该目的。
除非另外说明，此前和此后用到的通用术语均有以下含义：
除非另外说明，含碳基团和化合物，每一种都包括1到8(包括在内)，优选1到6(包括在内)，特别为1到4(包括在内)，尤其是1或2个碳原子。
优选卤素为氯或溴。
烷基——本身是一个基团，也可作为其它基团和化合物例如烷氧基、烷基硫基的结构元素——在各种情况下，均应考虑相应基团或化合物中所含碳原子的个数，其可以是直链的，如甲基、乙基、丙基、丁基、戊基、己基，也可以是支链的，如异丙基、异丁基，仲丁基，叔丁基，异戊基，新戊基或异己基。
链烯基和炔基可以是直链的或者支链的，每一个含有二个或者优选一个不饱和的碳-碳键。这些取代基的双或叁键被化合物II的剩余部分隔开，优选至少被一个饱和碳原子隔开。实例包括烯丙基、甲代烯丙基、丁-2-烯基、丁-3-烯基、炔丙基、丁-2-炔基和丁-3-炔基。
环烷基是环丙基、环丁基、环戊基或者环己基，优选环丙基。
亚烷基——本来为基团，也可作为其它基团和化合物如(亚烷基)SR7的结构元素——在各种情况下，均应考虑相应基团或化合物中所含的碳原子个数，其可以是直链的，如-CH2CH2-、-CH2CH2CH2-或者-CH2CH2CH2CH2-，也可以是支链的，如-CH(CH3)-、-CH(C2H5)-、-C(CH3)2-、-CH(CH3)CH2-或者-CH(CH3)CH(CH3)-，并且其也可为亚甲基。
芳基可以是苯基或萘基，特别是苯基。
杂芳基是有1到3个杂原子的5-7元芳环，该杂原子可选自N，O或S。优选是含一个N杂原子的五元和六元芳环，并且如果需要，其还可再含一个杂原子，优选为N或S，特别是N。
取代芳基和杂芳基优选用1至3个取代基取代，该取代基可选自卤素、NO2、CN、C1-C4烷基、C1-C4烷氧基、卤代-C1-C4烷基和卤代-C1-C4烷氧基。优选未取代或单取代的，特别是未取代的芳基和杂芳基。
根据本发明用于制备相应的式I化合物的优选的起始原料是：
(1)一种式II化合物，其中X是N；
(2)一种式II化合物，其中Y是NO2；
(3)一种式II化合物，其中Z是CHR3或NR3，优选NR3；
(4)一种式II化合物，其中R1和R2一起是带有或不带有选自NR5、O和S杂元的二元或三元亚烷基桥；
(5)一种式II化合物，其中R3是未取代或R4取代的C1-C4烷基，优选未取代的C1-C2烷基；
(6)一种式II化合物，其中R4是未取代或取代芳基或杂芳基，取代基可选自卤素、NO2、CN、C1-C4烷基、C3-C6环烷基、C1-C4烷氧基和C1-C4烷基硫基，优选未取代芳基；
(7)一种式II化合物，其中R6是未取代或R8取代的C1-C4烷基、芳基、杂芳基、SR7、(亚烷基)SH或(亚烷基)SR7，优选芳基、R8取代的C1-C4烷基或SR7，特别是R8取代的C1-C2烷基，或者尤其是芳基；
(8)一种式II的化合物，其中R7是未取代或R4取代的烷基、芳基、杂芳基或式III基团，尤其是式III基团，其中X、Y、Z、R1和R2已在式II中定义。
(9)一种式II化合物，其中R8是芳基或杂芳基，其可以是未取代的也可以是取代的，其取代基可选自卤素、NO2、CN、C1-C4烷基、C3-C6环烷基、C1-C4烷氧基或C1-C4烷基硫基，特别是未取代芳基。
根据本发明，尤其优选的是实施例中提到的式化II合物。
以通常的方式实施此前和此后描述的反应，例如在不存在或通常存在一种合适的溶剂或稀释剂或者其混合物的情况下，若有必要可在冷却、室温下或加热下，例如在约-80℃到反应介质沸点的温度范围内，优选大约为-20℃至150℃，并且若有必要，则在一密闭容器内，加压下，惰性气体气氛下和/或在无水条件下进行。特别有利的反应条件可从实施例中分辨出。
此前和此后所列的用于制备该化合物I的起始原料是已知的，视情况可使用其游离形式或者其盐，如果是新化合物，可以通过已知的方法制备，例如可根据以下说明制备。变形a)
合适的卤化剂例如是单质氯气、漂白水、聚二氯化硫、二氯化硫、三氯化磷、五氯化磷或这些化合物中两种或两种以上化合物的混合物，优选单质氯气、漂白水、二氯化硫或其中两种化合物的混合物，特别优选漂白水的单质氯气。
该反应各成员可相互反应，而不必添加溶剂或稀释剂，但是若添加了一种溶剂或一种稀释剂或其混合物将有利于反应的进行，在这种情况下其添加量不起关键作用。这样的溶剂或稀释剂的实例是：水；醇类，如甲醇、乙醇、丙醇、异丙醇、丁醇，乙二醇或甘油；芳香族、脂肪族和脂环族烃类以及氯化烃，如苯、甲苯、二甲苯、1，3，5-三甲基苯、1，2，3，4-四氢化萘、氯苯、二氯苯、溴苯、石油醚、己烷、环己烷、二氯甲烷、三氯甲烷、四氯化碳、二氯乙烷、三氯乙烷或四氯乙烷；醚，如二***、二丙醚、二异丙醚、二丁醚、叔丁基甲基醚、乙二醇单甲基醚、乙二醇单***、乙二醇二甲醚、二甲氧基二***、四氢呋喃或二噁烷；酰胺，如N，N-二甲基甲酰胺、N，N-二乙基甲酰胺，N，N-二甲基乙酰胺，N-甲基吡咯烷酮或六甲基磷酰三胺；腈，如乙腈或丙腈；以及亚砜(sulphoxide)，如二甲基亚砜。该反应优选在氯化烃，特别是在二氯甲烷或氯苯的存在下进行。大约在-20℃-+180℃，优选大约在0℃-+80℃的温度范围内，在一些情况下，反应温度在室温到反应混合物回流温度之间时，有利于该反应的进行。
在优选的变形a)的实施方案中，在-10℃-+40℃，优选在0℃下，化合物II与一种氯化剂，优选漂白水反应。
优选该反应在大气压下进行。
反应时间不是关键因素；优选给出的反应时间为0.1-48小时，特别是O.5-24小时。
用通常的方法分离产品，例如可通过过滤、结晶、蒸馏或色谱法或者这些方法的任意合适的组合。
产率通常很好。变形b1)
化合物IV中合适的离去基团X1可以例如是羟基、C1-C8烷氧基、卤代C1-C8烷氧基、C1-C8烷醇氧基、巯基、C1-C8烷基硫基、卤代-C1-C8烷基硫基、C1-C8链烷烃磺酰氧、卤代C1-C8烷烃磺酰氧、苯磺酰氧、甲苯磺酰氧和卤素，优选甲苯磺酰氧、三氟甲烷磺酰氧和卤素，特别是卤素。
对反应有促进作用的合适的碱可例如是碱金属或碱土金属氢氧化物、氢化物、氨化物、链烷醇盐、乙酸盐、碳酸盐、二烷基氨化物或烷基甲硅烷基氨化物、烷基胺、亚烷基二胺、游离的或N-烷基化的饱和或不饱和环烷基胺，碱性杂环、氢氧化铵以及碳环胺。实例为氢氧化钠、氢化钠、氨基钠、甲醇钠、乙酸钠、碳酸钠、叔丁醇钾、氢氧化钾、碳酸钾、氢化钾、二异丙基氨基锂、双(三甲基甲硅烷基)氨基钾、氢化钙、三乙胺、二异丙基乙胺、三乙二胺、环己胺、N-环己基-N，N-二甲胺、N，N-二乙基苯胺、吡啶、4-(N，N-二甲基氨基)吡啶，奎宁环、N-甲基吗啉，氢氧化苯甲基三甲基铵以及1，5-二氮双杂环[5，4，0]十一碳-5-烯(DBU)。
该反应中的各成员可在不添加溶剂或稀释剂的条件下相互反应，例如在熔融态下。但是在大多数情况下，添加一种溶剂或一种稀释剂或其混合物有利于反应的进行。这样的溶剂或稀释剂的实例为：水；芳香族，脂肪族和脂环烃类以及卤化烃，如苯、甲苯、二甲苯，1，3，5-三甲基苯、1，2，3，4-四氢化萘、氯苯、二氯苯、溴苯、石油醚、己烷、环己烷、二氯甲烷、三氯甲烷、四氯化碳，二氯乙烷、三氯乙烷或四氯乙烷；酯，如乙酸乙酯；醚，如二***、二丙醚、二异丙醚、二丁醚、叔丁基甲基醚、乙二醇单甲醚、乙二醇单***、乙二醇二甲醚、二甲氧基二乙基醚、四氢呋喃或二噁烷；酮，如丙酮、甲基乙基酮或甲基异丁基酮；醇、如甲醇、乙醇、丙醇、异丙醇、丁醇、乙二醇或甘油；酰胺，如N，N-二甲基甲酰胺、N，N-二乙基甲酰胺、N，N-二甲基乙酰胺、N-甲基吡咯烷酮或六甲基膦酰三胺；腈，如乙腈或丙腈；以及亚砜，如二甲基亚砜。若该反应在一种碱的存在下进行，而且使用的如三乙胺、吡啶，N-甲基吗啉或N，N-二乙基苯胺的碱过量时，其也可以用作溶剂或稀释剂。
该反应也可在非均匀两相混合物中进行，例如一种有机溶剂和一种碱性水溶液的混合物，若有必要可存在一种相转移催化剂，如冠醚或四烃基铵盐。
在大约0℃-180℃，优选大约10℃-80℃的温度范围内有利于该反应的进行，在许多情况下，反应温度介于室温和反应混合物的回流温度之间时有利于反应进行。
在变形b1)优选的实施方案中，在0℃-120℃，优选20℃-80℃，特别是60℃-80℃的温度，在一种酰胺，优选N，N-二甲基甲酰胺中，化合物IV与化合物V反应。
优选该反应在大气压下进行。
反应时间不是关键因素；优选给出的反应时间为0.1-48小时，尤其是0.5-24小时。
用常规方法分离出产品，常规方法例如可为过滤、结晶、蒸馏或色谱或这些方法的任意的合适的组合。
所得产率通常很好。变形b2)
合适的卤化剂例如变形a)中所述的种类。
该反应中的各成员可在不添加一种溶剂或稀释剂的情况下，如以熔融状态相互反应。然而，在大多数情况下，添加一种溶剂或稀释剂或其混合物有利于反应进行，合适的溶剂或稀释剂如变形a)中所述的种类。
在大约-20℃-+180℃，优选大约0℃-+80℃的温度范围下有利于该反应的进行，在许多情况下，温度在室温和反应混合物的回流温度之间时有利于反应的进行。
在变形b2)优选的实施方案中，在-10℃-+40℃，优选在0℃，化合物II与一种氯化剂反应，优选氯化剂为单质氯气或漂白水。
优选该反应在大气压下进行。
反应时间不是关键因素；优选给出的反应时间为0.1-48小时，尤其是0.5-24小时。
用通常方法，例如过滤、结晶、蒸馏或色谱或这些方法任意合适的组合分离出产品。
所得产率通常很好。
在各种情况下，新的起始原料或中间产品以游离形式或者作为其盐，根据本发明分别用于制备式I、II、IV或VII的化合物或者它们的盐，它们的制备方法以及其作为制备化合物I、II、IV或VII的起始原料或中间产品的使用也形成本发明主题的一部分。
化合物II可例如变形b1)中描述的方法制备。
式IV化合物的制备，例如可通过将已知的式VI化合物与分子式如R6X2的化合物反应，其中R6具有如式II中的含义，而X2是离去基团，接下来，与分子式为QX1的化合物反应，其中Q是一个酸性基团，例如优选无机酸官能团如特别为SO2X1，X1的含义已在式IV中阐明，得到式IV化合物，其中n为0，如果需要，可用一种氧化剂如特别为过氧化氢，将其进一步转化为式IV化合物，其中n是1或2。
式IV化合物例如也可通过将式VII化合物，
Figure C9619874500102
其中R6具有如式II中的含义，与分子式为QX1的化合物反应而获得，其中Q是一个酸性基团，优选一种无机酸性基团如SO2X1，且X1的含义已在式II中给出，以得到式IV化合物，其中n是0，并且如果需要，可将式IV化合物(n为0)进一步与一种氧化剂如过氧化氢反应，以得到式IV化合物，其中n是1或2。
式VII化合物例如可通过式VI化合物与式如R6X2的化合物反应得到，其中R6的含义已在式II的说明中给出，且X2是一个离去基团，优选该反应在一种碱的存在下进行。
本发明涉及该方法的所有这些实施方案，它们是以从该方法任意阶段中得到的起始原料或中间产品为基础，并且在该方法中实施了所有的或部分缺省步骤或者在其中使用了一种起始原料或者尤其是在该反应条件下形成了一种衍生物或盐的形式和/或其消旋物或对映体。
本发明尤其涉及实施例H1-H8中描述的方法。
接下来的实施例更详细地描述了本发明，它们并没有限制本发明。温度以摄氏度表示。除非另外指出，百分数均代表“重量百分数”。
                        实施例实施例H1：2-苯甲硫基-5-氯甲基噻唑(表1中化合物号1.9)
将3.2g的2-苯甲硫基-5-亚甲基-4H-噻唑啉溶于50ml的二氯甲烷中，然后边搅拌边加入0.9g的粉末状碳酸氢钠。接下来将该混合物在冰浴中冷却，逐滴加入溶于5ml二氯甲烷中的1.92g的磺酰氯后，继续搅拌45分钟。过滤该反应混合物，将滤液蒸发，并将剩余物用石油醚重结晶，得到1.4g的标题化合物晶体，熔点57℃-58℃。实施例H2：3-(2-苯甲硫基噻唑-5-基甲基)-5-甲基-4-硝基亚
        氨基-全氢化-1，3，5-噁二嗪(表2中化合物号2.9)
把0.8g的2-苯甲硫基-5-氯甲基噻唑，0.35g的3-甲基-4-硝基亚氨基-全氢化-1，3，5-噁二嗪和0.8g的粉末状碳酸钾在40ml的N，N-二甲基甲酰胺中混合，然后将该混合物在60℃搅拌2小时。过滤该反应混合物，减压下蒸发滤液，且将剩余物用二***/异丙醇(5∶1)浸提，得到0.6g的标题化合物晶体熔点140-145℃(分解)。实施例H3：3-(2-氯噻唑-5-基)-5-甲基-4-硝基亚氨基-全氢
        化-1，3，5-噁二嗪(表11中化合物号11.1)
把2g的3-(2-苯甲硫基噻唑-5-基甲基)-5-甲基-4-硝基亚氨基-全氢化-1，3，5-噁二嗪溶于10ml的4N的盐酸水溶液、20g冰和30ml的二氯甲烷的混合物中，然后在搅拌下逐滴加入30g的漂白水。继续搅拌30分钟后，分离出有机相，用少量二氯甲烷分几次提取水相，接下来将合并的有机相用硫酸钠干燥，在减压下蒸发。将油质剩余物溶于四氢呋喃中并用己烷沉积，由此，产品如一种粘性物质沉积于容器壁上。将溶剂倾倒出，把剩余物再次溶于四氢呋喃中，然后将该溶液慢慢地浓缩，得到0.84g的标题化合物的半结晶树脂。该树脂试样用色谱纯化[硅胶；二氯甲烷/甲醇(95∶5)]，得到的晶体熔点132-135℃。实施例H4：3-(2-氯噻唑-5-基甲基)-5-甲基-4-硝基亚氨基-
      全氢化-1，3，5-噁二嗪(表11中化合物号11.1)
5分钟内，搅拌下在300g盐酸水溶液(32％)和150g氯苯混合物中加入183g 5-甲基-4-硝基亚氨基-3-(2-苯硫代噻唑-5-基甲基)-全氢化-1，3，5-二嗪。然后在20-25℃、4小时内向该混合物中通入124g的氯气。持续搅拌2小时后，通入氮气除去过量氯气，分离水相(含标题化合物的盐酸化物)，用氢氧化钠水溶液(30％)调节至pH5。过滤该晶状沉淀，用水洗，在50℃真空干燥，得到132g的标题化合物(纯度：97％)，熔点132-135℃。实施例H5：3-(2-氯噻唑-5-基甲基)-5-甲基-4-硝基亚氨基-
      全氢化-1，3，5-噁二嗪(表11中化合物号11.1)
5分钟内，在300g盐酸水溶液(32％)和150g氯苯混合物中，搅拌下加入186g的3-(2-环己基硫代噻唑-5-基甲基)-5-甲基-4-硝基亚氨基-全氢化-1，3，5-噁二嗪，然后在20-25℃，4小时内向该混合物通入124g的氯气。再搅拌2小时后，通入氮气除去多余的氯气，并将水相(含该标题化合物的盐酸化物)分离出，用氢氧化钠水溶液(30％)调至pH5。将该晶状沉淀过滤出来，用水洗，并50℃真空干燥，得到135g标题化合物(纯度97％)，熔点132-135℃。实施例H6：3-(2-氯噻唑-5-基甲基)-5-甲基-4-硝基亚氨基-
      全氢化-1，3，5-噁二嗪(表11中化合物号11.1)
在300g盐酸水溶液(32％)和150g氯苯的混合物中，在5分钟内，边搅拌边加入190g的3-(2-苯甲硫基噻唑-5-基甲基)-5-甲基-4-硝基亚氨基-全氢化-1，3，5-噁二嗪，然后在20-25℃，4个小时内向该混合物中通入124g氯气。再搅拌2小时后，通入氮气除去过量的氯气，并分离出水相(含该标题化合物的盐酸化物)，并用氢氧化钠水溶液(30％)将其调至pH5。过滤出该晶状沉淀，用水洗后，在50℃真空干燥，得到120g的标题化合物(纯度97％)，熔点132-135℃。实施例H7：2-苯甲硫基-5-亚甲基-4H-噻唑啉(表1a中化合物号1.8)
将由6.5g的5-亚甲基-2-硫代-噻唑啉，17.3g的粉末状碳酸钾，9.4g的苯甲基溴和200ml(的乙腈组成的混合物在65℃搅拌1小时后，冷却到室温，然后过滤。将滤液在真空下蒸干。剩余物通过色谱纯化[硅胶∶己烷/二***(1∶1)]，得到7.7g的标题化合物的无色油。实施例H8：类似于实施例H1-H7中描述的方法，也可制备出表1-13中所列的其它化合物。这些表中“物理参数”这一栏中所述的温度在所有情况下均表示各自化合物的熔点；“decomp”意味着分解。
表1
                                   注：n-：正-
                                   i-：异-
                                   t-：叔-化合物号   n  X1 R6              物理参数1.1        0  Cl  CH31.2        0  Cl  C2H51.3        0  Cl  n-C3H71.4        0  Cl  i-C3H71.5        0  Cl  n-C4H91.6        0  Cl  t-C4H91.7        0  Cl  环-C3H51.8        0  Cl  CH2C6H5           57-58°
                                   (盐酸化物：129-131°)1.9        0  Cl  CH2C6H4-4-CH31.10       0  Cl  CH2C6H4-4-OCH31.11       0  Cl  CH2C6H4-4-Cl1.12       0  Cl  CH2C6H4-4-NO21.13       0  Cl  CH2-2-呋喃基1.14       0  Cl  CH2-2-噻吩基1.15       0  Cl  C6H51.16       0  Cl  C6H4-4-CH31.17       0  Cl  C6H4-4-OCH31.18       0  Cl  C6H4-4-Cl1.19       0  Cl  C6H4-4-NO21.20       0  Cl  CH2CH＝CH21.21       0  Cl  CH2C≡CH1.22       0  Cl  CH2CH＝CHC6H51.23       0  Cl  CH2C≡CC6H51.24       0  Cl  SCH31.25            0  Cl  SC2H51.26            0  Cl  S-n-C3H71.27            0  Cl  S-i-C3H71.28            0  Cl  S-n-C4H91.29            0  Cl  S-t-C4H91.30            0  Cl  S-环-C3H51.31            0  Cl  SCH2C6H51.32            0  Cl  SCH2C6H4-4-CH31.33            0  Cl  SCH2C6H4-4-0CH31.34            0  Cl  SCH2C6H4-4-Cl1.35            0  Cl  SCH2C6H4-4-NO21.36            0  Cl  SCH2-2-呋喃基1.37            0  Cl  SCH2-2-噻吩基1.38            0  Cl  SC6H51.39            0  Cl  SC6H4-4-CH31.40            0  Cl  SC6H4-4-OCH31.41            0  Cl  SC6H4-4-Cl1.42            0  Cl  SC6H4-4-NO21.43            0  Cl  SCH2CH＝CH21.44            0  Cl  SCH2C≡CH1.45            0  Cl  SCH2CH＝CHC6H51.46            0  Cl  SCH2C≡CC6H51.47            0  Cl
Figure C9619874500151
1.48            1  Cl  CH31.49            1  Cl  C2H51.50            1  Cl  n-C3H71.51            1  Cl  i-C3H71.52            1  Cl  n-C4H91.53            1  Cl  t-C4H91.54            1  Cl  环-C3H51.55           1  Cl  CH2C6H51.56           1  Cl  CH2C6H4-4-CH31.57           1  Cl  CH2C6H4-4-OCH31.58           1  Cl  CH2C6H4-4-Cl1.59           1  Cl  CH2C6H4-4-NO21.60           1  Cl  CH2-2-呋喃基1.61           1  Cl  CH2-2-噻吩基1.62           1  Cl  C6H51.63           1  Cl  C6H4-4-CH31.64           1  Cl  C6H4-4-OCH31.65           1  Cl  C6H4-4-Cl1.66           1  Cl  C6H4-4-NO21.67           1  Cl  CH2CH＝CH21.68           1  Cl  CH2C≡CH1.69           1  Cl  CH2CH＝CHC6H51.70           1  Cl  CH2C≡CC6H51.71           2  Cl  CH31.72           2  Cl  C2H51.73           2  Cl  n-C3H71.74           2  Cl  i-C3H71.75           2  Cl  n-C4H91.76           2  Cl  t-C4H91.77           2  Cl  环-C3H51.78           2  Cl  CH2C6H51.79           2  Cl  CH2C6H4-4-CH31.80           2  Cl  CH2C6H4-4-OCH31.81           2  Cl  CH2C6H4-4-Cl1.82           2  Cl  CH2C6H4-4-NO21.83           2  Cl  CH2-2-呋喃基1.84           2  Cl  CH2-2-噻吩基1.85           2  Cl  C6H51.86           2  Cl  C6H4-4-CH31.87           2  Cl  C6H4-4-OCH31.88           2  Cl  C6H4-4-Cl1.89           2  Cl  C6H4-4-NO21.90           2  Cl  CH2CH＝CH21.91           2  Cl  CH2C≡CH1.92           2  Cl  CH2CH＝CHC6H51.93           2  Cl  CH2C≡CC6H51.94           0  Cl  CH2SCH31.95           0  Cl  CH2SC2H51.96           0  Cl  CH2S-n-C3H71.97           0  Cl  CH2S-i-C3H71.98           0  Cl  CH2S-n-C4H91.99           0  Cl  CH2S-t-C4H91.100          0  Cl  CH2S-环-C3H51.101          0  Cl  CH2SCH2C6H51.102          0  Cl  CH2SCH2C6H4-4-CH31.103          0  Cl  CH2SCH2C6H4-4-OCH31.104          0  Cl  CH2SCH2C6H4-4-Cl1.105          0  Cl  CH2SCH2C6H4-4-NO21.106          0  Cl  CH2SCH2-2-呋喃基1.107          0  Cl  CH2SCH2-2-噻吩基1.108          0  Cl  CH2SC6H51.109          0  Cl  CH2SC6H4-4-CH31.110          0  Cl  CH2SC6H4-4-OCH31.111          0  Cl  CH2SC6H4-4-Cl1.112          0  Cl  CH2SC6H4-4-NO21.113          0  Cl  CH2SCH2CH＝CH21.114          0  Cl  CH2SCH2C≡CH1.115          0  Cl  CH2SCH2CH＝CHC6H51.116          0  Cl  CH2SCH2C≡CC6H51.117          0  Cl1.118           0  Br  CH31.119           0  Br  C2H51.120           0  Br  n-C3H71.121           0  Br  i-C3H71.122           0  Br  n-C4H91.123           0  Br  t-C4H91.124           0  Br  环-C3H51.125           0  Br  CH2C6H51.126           0  Br  CH2C6H4-4-CH31.127           0  Br  CH2C6H4-4-OCH31.128           0  Br  CH2C6H4-4-Cl1.129           0  Br  CH2C6H4-4-NO21.130           0  Br  CH2-2-呋喃基1.131           0  Br  CH2-2-噻吩基1.132           0  Br  C6H5                      99-102°1.133           0  Br  C6H4-4-CH31.134           0  Br  C6H4-4-OCH31.135           0  Br  C6H4-4-Cl1.136           0  Br  C6H4-4-NO21.137           0  Br  CH2CH＝CH21.138           0  Br  CH2C≡CH1.139           0  Br  CH2CH＝CHC6H51.140           0  Br  CH2C≡CC6H51.141           0  Br  SCH31.142           0  Br  SC2H51.143           0  Br  S-n-C3H71.144           0  Br  S-i-C3H71.145           0  Br  S-n-C4H91.146           0  Br  S-t-C4H91.147           0  Br  S-环-C3H51.148           0  Br  SCH2C6H51.149           0  Br  SCH2C6H4-4-CH31.150           0  Br  SCH2C6H4-4-OCH31.151           0  Br    SCH2C6H4-4-Cl1.152           0  Br    SCH2C6H4-4-NO21.153           0  Br    SCH2-2-呋喃基1.154           0  Br    SCH2-2-噻吩基1.155           0  Br    SC6H51.156           0  Br    SC6H4-4-CH31.157           0  Br    SC6H4-4-OCH31.158           0  Br    SC6H4-4-Cl1.159           0  Br    SC6H4-4-NO21.160           0  Br    SCH2CH＝CH21.161           0  Br    SCH2C≡CH1.162           0  Br    SCH2CH＝CHC6H51.163           0  Br    SCH2C≡CC6H51.164           0  Br
Figure C9619874500191
1.165           1  Br    CH31.166           1  Br    C2H51.167           1  Br    n-C3H71.168           1  Br    i-C3H71.169           1  Br    n-C4H91.170           1  Br    t-C4H91.171           1  Br    环-C3H51.172           1  Br    CH2C6H51.173           1  Br    CH2C6H4-4-CH31.174           1  Br    CH2C6H4-4-OCH31.175           1  Br    CH2C6H4-4-Cl1.176           1  Br    CH2C6H4-4-NO21.177           1  Br    CH2-2-呋喃基1.178           1  Br    CH2-2-噻吩基1.179           1  Br    C6H51.180           1  Br    C6H4-4-CH31.181           1  Br  C6H4-4-OCH31.182           1  Br  C6H4-4-Cl1.183           1  Br  C6H4-4-NO21.184           1  Br  CH2CH＝CH21.185           1  Br  CH2C≡CH1.186           1  Br  CH2CH＝CHC6H51.187           1  Br  CH2C≡CC6H51.188           2  Br  CH31.189           2  Br  C2H51.190           2  Br  n-C3H71.191           2  Br  i-C3H71.192           2  Br  n-C4H91.193           2  Br  t-C4H91.194           2  Br  环-C3H51.195           2  Br  CH2C6H51.196           2  Br  CH2C6H4-4-CH31.197           2  Br  CH2C6H4-4-OCH31.198           2  Br  CH2C6H4-4-Cl1.199           2  Br  CH2C6H4-4-NO21.200           2  Br  CH2-2-呋喃基1.201           2  Br  CH2-2-噻吩基1.202           2  Br  C6H51.203           2  Br  C6H4-4-CH31.204           2  Br  C6H4-4-OCH31.205           2  Br  C6H4-4-Cl1.206           2  Br  C6H4-4-NO21.207           2  Br  CH2CH＝CH21.208           2  Br  CH2C≡CH1.209           2  Br  CH2CH＝CHC6H51.210           2  Br  CH2C≡CC6H51.211           0  Br  CH2SCH31.212           0  Br  CH2SC2H51.213           0  Br  CH2S-n-C3H71.214           0  Br  CH2S-i-C3H71.215           0  Br  CH2S-n-C4H91.216           0  Br  CH2S-t-C4H91.217           0  Br  CH2S-环-C3H51.218           0  Br  CH2SCH2C6H51.219           0  Br  CH2SCH2C6H4-4-CH31.220           0  Br  CH2SCH2C6H4-4-OCH31.221           0  Br  CH2SCH2C6H4-4-Cl1.222           0  Br  CH2SCH2C6H4-4-NO21.223           0  Br  CH2SCH2-2-呋喃基1.224           0  Br  CH2SCH2-2-噻吩基1.225           0  Br  CH2SC6H51.226           0  Br  CH2SC6H4-4-CH31.227           0  Br  CH2SC6H4-4-OCH31.228           0  Br  CH2SC6H4-4-Cl1.229           0  Br  CH2SC6H4-4-NO21.230           0  Br  CH2SCH2CH＝CH21.231           0  Br  CH2SCH2C≡CH1.232           0  Br  CH2SCH2CH＝CHC6H51.233           0  Br  CH2SCH2C≡CC6H51.234           0  Br
Figure C9619874500211
1.235           0  Cl  CH2CO2C2H51.236           0  Cl  cyclo-C6H111.237           0  Cl  CH2-CH2-CH2-CH2-CH2-SH1.238           0  Cl  CH2CO2Na1.239           0  Br  CH2CO2C2H51.240           0  Br  cyclo-C6H111.241           0  Br  CH2-CH2-CH2-CH2-CH2-SH1.242           0  Br  CH2CO2Na1.243          0  Cl
Figure C9619874500221
1.244          0  Cl1.245          0  Cl1.246          0  Cl
Figure C9619874500224
1.247          0  Cl
Figure C9619874500225
1.248          0  Cl
Figure C9619874500226
1.249          0  Cl
Figure C9619874500227
1.250          0  Cl
Figure C9619874500231
1.251          0  Cl1.252          0  Cl
Figure C9619874500233
1.253          0  Cl
Figure C9619874500234
1.254          0  Cl
Figure C9619874500235
1.255          0  Cl
Figure C9619874500236
1.256          0  Cl1.257          0  Cl
Figure C9619874500242
1.258          0  Cl
Figure C9619874500243
1.259          0  Cl
Figure C9619874500244
1.260          0  Cl
Figure C9619874500245
1.261          0  Cl1.262          0  Cl
Figure C9619874500247
1.263          0  Cl
Figure C9619874500248
1.264          0  Cl1.265          0  Cl1.266          0  Cl1.267          0  Cl
Figure C9619874500254
1.268          0  Cl1.269          0  Br
Figure C9619874500256
1.270          0  Br
Figure C9619874500257
1.271          0    Br
Figure C9619874500261
1.272          0    Br1.273          0    Br1.274          0    Br
Figure C9619874500264
1.275          0    Br1.276          0    Br
Figure C9619874500266
1.277          0    Br
Figure C9619874500267
1.278          0    Br1.279          0    Br
Figure C9619874500272
1.280          0    Br
Figure C9619874500273
1.281          0    Br
Figure C9619874500274
1.282          0    Br
Figure C9619874500275
1.283          0    Br1.284          0    Br
Figure C9619874500277
1.285          0    Br
Figure C9619874500281
1.286          0    Br
Figure C9619874500282
1.287          0    Br1.288          0    Br
Figure C9619874500284
1.289          0    Br
Figure C9619874500285
1.290          0    Br
Figure C9619874500286
1.291          0    Br
Figure C9619874500287
1.292          0    Br
Figure C9619874500288
1.293          0    Br
Figure C9619874500291
1.294          0    Br
Figure C9619874500292
表1a
Figure C9619874500293
化合物号   R6            物理参数1.1a      CH3               油1.2a      C2H51.3a      n-C3H71.4a      i-C3H71.5a      n-C4H91.6a      t-C4H91.7a      环-C3H51.8a      CH2C6H5         油1.9a      CH2C6H4-4-CH31.10a     CH2C6H4-4-OCH31.11a     CH2C6H4-4-Cl1.12a     CH2C6H4-4-NO21.13a     CH2-2-呋喃基1.14a     CH2-2-噻吩基1.15a     C6H51.16a     C6H4-4-CH31.17a     C6H4-4-OCH31.18a    C6H4-4-Cl1.19a    C6H4-4-NO21.20a    CH2CH＝CH2           nD 21：1.59241.21a    CH2C≡CH1.22a    CH2CH＝CHC6H51.23a    CH2C≡CC6H51.24a    SCH31.25a    SC2H51.26a    S-n-C3H71.27a    S-i-C3H71.28a    S-n-C4H91.29a    S-t-C4H91.30a    S-环-C3H51.31a    SCH2C6H51.32a    SCH2C6H4-4-CH31.33a    SCH2C6H4-4-OCH31.34a    SCH2C6H4-4-Cl1.35a    SCH2C6H4-4-NO21.36a    SCH2-2-呋喃基1.37a    SCH2-2-噻吩基1.38a    SC6H51.39a    SC6H4-4-CH31.40a    SC6H4-4-OCH31.41a    SC6H4-4-Cl1.42a    SC6H4-4-NO21.43a    SCH2CH＝CH21.44a    SCH2C≡CH1.45a    SCH2CH＝CHC6H51.46a    SCH2C≡CC6H51.47a
Figure C9619874500301
1.48a    CH2SCH31.49a    CH2SC2H51.50a    CH2S-n-C3H71.51a    CH2S-i-C3H71.52a    CH2S-n-C4H91.53a    CH2S-t-C4H91.54a    CH2S-环-C3H51.55a    CH2SCH2C6H51.56a    CH2SCH2C6H4-4-CH31.57a    CH2SCH2C6H4-4-OCH31.58a    CH2SCH2C6H4-4-Cl1.59a    CH2SCH2C6H4-4-NO21.60a    CH2SCH2-2-呋喃基1.61a    CH2SCH2-2-噻吩基1.62a    CH2SC6H51.63a    CH2SC6H4-4-CH31.64a    CH2SC6H4-4-OCH31.65a    CH2SC6H4-4-Cl1.66a    CH2SC6H4-4-NO21.67a    CH2SCH2CH＝CH21.68a    CH2SCH2C≡CH1.69a    CH2SCH2CH＝CHC6H51.70a    CH2SCH2C≡CC6H51.71a
Figure C9619874500311
1.72a    CH2CO2C2H51.73a    环-C6H111.74a    CH2-CH2-CH2-CH2-CH2-SH1.75a    CH2CO2Na1.76a
Figure C9619874500321
1.77a1.78a1.79a
Figure C9619874500324
1.80a
Figure C9619874500325
1.81a
Figure C9619874500326
1.82a1.83a
Figure C9619874500331
1.84a
Figure C9619874500332
1.85a
Figure C9619874500333
1.86a1.87a
Figure C9619874500335
1.88a
Figure C9619874500336
1.89a
Figure C9619874500341
1.90a
Figure C9619874500342
1.91a1.92a
Figure C9619874500344
1.93a1.94a1.95a
Figure C9619874500347
1.96a1.97a
Figure C9619874500351
1.98a
Figure C9619874500352
1.99a1.100a
Figure C9619874500354
1.101a
Figure C9619874500355
表2
Figure C9619874500356
化合物号    n  Y      R6    物理参数2.1         0  NO2  CH3    135-137°2.2         0  NO2  C2H52.3         0  NO2  nC3H7 67-72°2.4     0  NO2   i-C3H72.5     0  NO2   n-C4H92.6     0  NO2   t-C4H92.7     0  NO2   环-C3H52.8     0  NO2   环-C6H11                 109-110°2.9     0  NO2   CH2C6H5                 140-145°
                                         (decomp.)2.10    0  NO2   CH2C6H4-4-CH32.11    0  NO2   CH2C6H4-4-OCH32.12    0  NO2   CH2C6H4-4-Cl2.13    0  NO2   CH2C6H4-4-NO22.14    0  NO2   CH2-2-呋喃基2.15    0  NO2   CH2-2-噻吩基2.16    0  NO2   C6H5                      147°2.17    0  NO2   C6H4-4-CH3               160-162°2.18    0  NO2   C6H4-4-OCH32.19    0  NO2   C6H4-4-Cl2.20    0  NO2   C6H4-4-NO22.21    0  CN     CH2SCH2C≡CC6H52.22    0  NO2   CH2CH＝CH22.23    0  NO2   CH2C≡CH2.24    0  NO2   CH2CH＝CHC6H52.25    0  NO2   CH2C≡CC6H52.26    0  NO2   CH2-CH2-CH2-CH2-CH2-SH  57-60°2.27    0  NO2   CH2CO2C2H52.28    0  NO2   CH2CO2Na                    130-138°
                                            (decomp.)2.29    0  NO2   SCH32.30    0  NO2   SC2H52.31    0  NO2   S-n-C3H72.32    0  NO2   S-i-C3H72.33    0  NO2   S-n-C4H92.34    0  NO2   S-t-C4H92.35    0  NO2  S-cyclo-C3H52.36    0  NO2  SCH2C6H52.37    0  NO2  SCH2C6H4-4-CH32.38    0  NO2  SCH2C6H4-4-OCH32.39    0  NO2  SCH2C6H4-4-Cl2.40    0  NO2  SCH2C6H4-4-NO22.41    0  NO2  SCH2-2-呋喃基2.42    0  NO2  SCH2-2-噻吩基2.43    0  NO2  SC6H52.44    0  NO2  SC6H4-4-CH32.45    0  NO2  SC6H4-4-OCH32.46    0  NO2  SC6H4-4-Cl2.47    0  NO2  SC6H4-4-NO22.48    0  NO2  SCH2CH＝CH22.49    0  NO2  SCH2C≡CH2.50    0  NO2  SCH2CH＝CHC6H52.51    0  NO2  SCH2C≡CC6H52.52    0  NO2 2.53    1  NO2  CH32.54    1  NO2  C2H52.55    1  NO2  n-C3H72.56    1  NO2  i-C3H72.57    1  NO2  n-C4H92.58    1  NO2  t-C4H92.59    1  NO2  环-C3H52.60    1  NO2  CH2C6H5              170-180°2.61    1  NO2  CH2C6H4-4-CH32.62    1  NO2  CH2C6H4-4-OCH32.63    1  NO2  CH2C6H4-4-Cl2.64    1  NO2  CH2C6H4-4-NO22.65    1  NO2  CH2-2-呋喃基2.66    1  NO2  CH2-2-噻吩基2.67    1  NO2  C6H52.68    1  NO2  C6H4-4-CH32.69    1  NO2  C6H4-4-OCH32.70    1  NO2  C6H4-4-Cl2.71    1  NO2  C6H4-4-NO22.72    1  NO2  CH2CH＝CH22.73    1  NO2  CH2C≡CH2.74    1  NO2  CH2CH＝CHC6H52.75    1  NO2  CH2C≡CC6H52.76    2  NO2  CH3                  157°2.77    2  NO2  C2H52.78    2  NO2  n-C3H7              树脂2.79    2  NO2  i-C3H72.80    2  NO2  n-C4H92.81    2  NO2  t-C4H92.82    2  NO2  环-C3H52.83    2  NO2  CH2C6H5            160-175°2.84    2  NO2  CH2C6H4-4-CH32.85    2  NO2  CH2C6H4-4-OCH32.86    2  NO2  CH2C6H4-4-Cl2.87    2  NO2  CH2C6H4-4-NO22.88    2  NO2  CH2-2-呋喃基2.89    2  NO2  CH2-2-噻吩基2.90    2  NO2  C6H5                 210°2.91    2  NO2  C6H4-4-CH32.92    2  NO2  C6H4-4-OCH32.93    2  NO2  C6H4-4-Cl2.94    2  NO2  C6H4-4-NO22.95    2  NO2  CH2CH＝CH22.96    2  NO2  CH2C≡CH2.97    2  NO2  CH2CH＝CHC6H52.98     2  NO2  CH2C≡CC6H52.99     0  NO2  CH2SCH32.100    0  NO2  CH2SC2H52.101    0  NO2  CH2S-n-C3H72.102    0  NO2  CH2S-i-C3H72.103    0  NO2  CH2S-n-C4H92.104    0  NO2  CH2S-t-C4H92.105    0  NO2  CH2S-环-C3H52.106    0  NO2  CH2SCH2C6H52.107    0  NO2  CH2SCH2C6H4-4-CH32.108    0  NO2  CH2SCH2C6H4-4-OCH32.109    0  NO2  CH2SCH2C6H4-4-Cl2.110    0  NO2  CH2SCH2C6H4-4-NO22.111    0  NO2  CH2SCH2-2-呋喃基2.112    0  NO2  CH2SCH2-2-噻吩基2.113    0  NO2  CH2SC6H52.114    0  NO2  CH2SC6H4-4-CH32.115    0  NO2  CH2SC6H4-4-OCH32.116    0  NO2  CH2SC6H4-4-Cl2.117    0  NO2  CH2SC6H4-4-NO22.118    0  NO2  CH2SCH2CH＝CH22.119    0  NO2  CH2SCH2C≡CH2.120    0  NO2  CH2SCH2CH＝CHC6H52.121    0  NO2  CH2SCH2C≡CC6H52.122    0  NO2
Figure C9619874500391
2.123    0  CN    CH32.124    0  CN    C2H52.125    0  CN    n-C3H72.126    0  CN    i-C3H72.127    0  CN    n-C4H92.128    0  CN    t-C4H92.129    0  CN    环-C3H52.130    0  CN    CH2C6H52.131    0  CN    CH2C6H4-4-CH32.132    0  CN    CH2C6H4-4-OCH32.133    0  CN    CH2C6H4-4-Cl2.134    0  CN    CH2C6H4-4-NO22.135    0  CN    CH2-2-呋喃基2.136    0  CN    CH2-2-噻吩基2.137    0  CN    C6H52.138    0  CN    C6H4-4-CH32.139    0  CN    C6H4-4-OCH32.140    0  CN    C6H4-4-Cl2.141    0  CN    C6H4-4-NO22.142    0  CN    CH2CH＝CH22.143    0  CN    CH2C≡CH2.144    0  CN    CH2CH＝CHC6H52.145    0  CN    CH2C≡CC6H52.146    0  CN    SCH32.147    0  CN    SC2H52.148    0  CN    S-n-C3H72.149    0  CN    S-i-C3H72.150    0  CN    S-n-C4H92.151    0  CN    S-t-C4H92.152    0  CN    S-环-C3H52.153    0  CN    SCH2C6H52.154    0  CN    SCH2C6H4-4-CH32.155    0  CN    SCH2C6H4-4-OCH32.156    0  CN    SCH2C6H4-4-Cl2.157    0  CN    SCH2C6H4-4-NO22.158    0  CN    SCH2-2-呋喃基2.159    0  CN    SCH2-2-噻吩基2.160    0  CN    SC6H52.161    0  CN    SC6H4-4-CH32.162    0  CN    SC6H4-4-OCH32.163    0  CN    SC6H4-4-Cl2.164    0  CN    SC6H4-4-NO22.165    0  CN    SCH2CH＝CH22.166    0  CN    SCHC≡CH2.167    0  CN    SCH2CH＝CHC6H52.168    0  CN    SCH2C≡CC6H52.169    0  CN
Figure C9619874500411
2.170    1  CN    CH32.171    1  CN    C2H52.172    1  CN    n-C3H72.173    1  CN    i-C3H72.174    1  CN    n-C4H92.175    1  CN    t-C4H92.176    1  CN    环-C3H52.177    1  CN    CH2C6H52.178    1  CN    CH2C6H4-4-CH32.179    1  CN    CH2C6H4-4-OCH32.180    1  CN    CH2C6H4-4-Cl2.181    1  CN    CH2C6H4-4-NO22.182    1  CN    CH2-2-呋喃基2.183    1  CN    CH2-2-噻吩基2.184    1  CN    C6H52.185    1  CN    C6H4-4-CH32.186    1  CN    C6H4-4-OCH32.187    1  CN    C6H4-4-Cl2.188    1  CN    C6H4-4-NO22.189    1  CN    CH2CH＝CH22.190    1  CN    CH2C≡CH2.191    1  CN    CH2CH＝CHC6H52.192    1  CN    CH2C≡CC6H52.193    2  CN    CH32.194    2  CN    C2H52.195    2  CN    n-C3H72.196    2  CN    i-C3H72.197    2  CN    n-C4H92.198    2  CN    t-C4H92.199    2  CN    环-C3H52.200    2  CN    CH2C6H52.201    2  CN    CH2C6H4-4-CH32.202    2  CN    CH2C6H4-4-OCH32.203    2  CN    CH2C6H4-4-Cl2.204    2  CN    CH2C6H4-4-NO22.205    2  CN    CH2-2-呋喃基2.206    2  CN    CH2-2-噻吩基2.207    2  CN    C6H52.208    2  CN    C6H4-4-CH32.209    2  CN    C6H4-4-OCH32.210    2  CN    C6H4-4-Cl2.211    2  CN    C6H4-4-NO22.212    2  CN    CH2CH＝CH22.213    2  CN    CH2C≡CH2.214    2  CN    CH2CH＝CHC6H52.215    2  CN    CH2C≡CC6H52.216    0  CN    CH2SCH32.217    0  CN    CH2SC2H52.218    0  CN    CH2S-n-C3H72.219    0  CN    CH2S-i-C3H72.220    0  CN    CH2S-n-C4H92.221    0  CN    CH2S-t-C4H92.222    0  CN    CH2S-环-C3H52.223    0  CN    CH2SCH2C6H52.224    0  CN    CH2SCH2C6H4-4-CH32.225    0  CN    CH2SCH2C6H4-4-OCH32.226    0  CN    CH2SCH2C6H4-4-Cl2.227    0  CN    CH2SCH2C6H4-4-NO22.228    0  CN    CH2SCH2-2-呋喃基2.229    0  CN    CH2SCH2-2-噻吩基2.230    0  CN    CH2SC6H52.231    0  CN    CH2SC6H4-4-CH32.232    0  CN    CH2SC6H4-4-OCH32.233    0  CN    CH2SC6H4-4-Cl2.234    0  CN    CH2SC6H4-4-NO22.235    0  CN    CH2SCH2CH＝CH22.236    0  CN    CH2SCH2C≡CH2.237    0  CN    CH2SCH2CH＝CHC6H52.238    0  CN
Figure C9619874500431
表3
Figure C9619874500432
化合物号    n  Y      R6    物理参数3.1         0  NO2  CH33.2         0  NO2  C2H53.3         0  NO2  n-C3H73.4         0  NO2  i-C3H73.5         0  NO2  n-C4H93.6         0  NO2  t-C4H93.7     0  NO2  环-C3H53.8     0  NO2  CH2C6H53.9     0  NO2  CH2C6H4-4-CH33.10    0  NO2  CH2C6H4-4-OCH33.11    0  NO2  CH2C6H4-4-Cl3.12    0  NO2  CH2C6H4-4-NO23.13    0  NO2  CH2-2-呋喃基3.14    0  NO2  CH2-2-噻吩基3.15    0  NO2  C6H53.16    0  NO2  C6H4-4-CH33.17    0  NO2  C6H4-4-OCH33.18    0  NO2  C6H4-4-Cl3.19    0  NO2  C6H4-4-NO23.20    0  NO2  CH2CH＝CH23.21    0  NO2  CH2C≡CH3.22    0  NO2  CH2CH＝CHC6H53.23    0  NO2  CH2C≡CC6H53.24    0  NO2  SCH33.25    0  NO2  SC2H53.26    0  NO2  S-n-C3H73.27    0  NO2  S-i-C3H73.28    0  NO2  S-n-C4H93.29    0  NO2  S-t-C4H93.30    0  NO2  S-环-C3H53.31    0  NO2  SCH2C6H53.32    0  NO2  SCH2C6H4-4-CH33.33    0  NO2  SCH2C6H4-4-OCH33.34    0  NO2  SCH2C6H4-4-Cl3.35    0  NO2  SCH2C6H4-4-NO23.36    0  NO2  SCH2-2-呋喃基3.37    0  NO2  SCH2-2-噻吩基3.38    0  NO2  SC6H53.39    0  NO2  SC6H4-4-CH33.40    0  NO2  SC6H4-4-OCH33.41    0  NO2  SC6H4-4-Cl3.42    0  NO2  SC6H4-4-NO23.43    0  NO2  SCH2CH＝CH23.44    0  NO2  SCH2C≡CH3.45    0  NO2  SCH2CH＝CHC6H53.46    0  NO2  SCH2C≡CC6H53.47    0  NO2
Figure C9619874500451
3.48    1  NO2  CH33.49    1  NO2  C2H53.50    1  NO2  n-C3H73.51    1  NO2  i-C3H73.52    1  NO2  n-C4H93.53    1  NO2  t-C4H93.54    1  NO2  环-C3H53.55    1  NO2  CH2C6H53.56    1  NO2  CH2C6H4-4-CH33.57    1  NO2  CH2C6H4-4-OCH33.58    1  NO2  CH2C6H4-4-Cl3.59    1  NO2  CH2C6H4-4-NO23.60    1  NO2  CH2-2-呋喃基3.61    1  NO2  CH2-2-噻吩基3.62    1  NO2  C6H53.63    1  NO2  C6H4-4-CH33.64    1  NO2  C6H4-4-OCH33.65    1  NO2  C6H4-4-Cl3.66    1  NO2  C6H4-4-NO23.67    1  NO2  CH2CH＝CH23.68    1  NO2  CH2C≡CH3.69    1  NO2  CH2CH＝CHC6H53.70    1  NO2  CH2C≡CC6H53.71    2  NO2  CH33.72    2  NO2  C2H53.73    2  NO2  n-C3H73.74    2  NO2  i-C3H73.75    2  NO2  n-C4H93.76    2  NO2  tC4H93.77    2  NO2  环-C3H53.78    2  NO2  CH2C6H53.79    2  NO2  CH2C6H4-4-CH33.80    2  NO2  CH2C6H4-4-OCH33.81    2  NO2  CH2C6H4-4-Cl3.82    2  NO2  CH2C6H4-4-NO23.83    2  NO2  CH2-2-呋喃基3.84    2  NO2  CH2-2-噻吩基3.85    2  NO2  C6H53.86    2  NO2  C6H4-4-CH33.87    2  NO2  C6H4-4-OCH33.88    2  NO2  C6H4-4-Cl3.89    2  NO2  C6H4-4-NO23.90    2  NO2  CH2CH＝CH23.91    2  NO2  CH2C≡CH3.92    2  NO2  CH2CH＝CHC6H53.93    2  NO2  CH2C≡CC6H53.94    0  NO2  CH2SCH33.95    0  NO2  CH2SC2H53.96    0  NO2  CH2S-n-C3H73.97    0  NO2  CH2S-i-C3H73.98    0  NO2  CH2S-n-C4H93.99    0  NO2  CH2S-t-C4H93.100   0  NO2  CH2S-环-C3H53.101   0  NO2  CH2SCH2C6H53.102   0  NO2  CH2SCH2C6H4-4-CH33.103    0  NO2  CH2SCH2C6H4-4-OCH33.104    0  NO2  CH2SCH2C6H4-4-Cl3.105    0  NO2  CH2SCH2C6H4-4-NO23.106    0  NO2  CH2SCH2-2-呋喃基3.107    0  NO2  CH2SCH2-2-噻吩基3.108    0  NO2  CH2SC6H53.109    0  NO2  CH2SC6H4-4-CH33.110    0  NO2  CH2SC6H4-4-OCH33.111    0  NO2  CH2SC6H4-4-Cl3.112    0  NO2  CH2SC6H4-4-NO23.113    0  NO2  CH2SCH2CH＝CH23.114    0  NO2  CH2SCH2C≡CH3.115    0  NO2  CH2SCH2CH＝CHC6H53.116    0  NO2  CH2SCH2C≡CC6H53.117    0  NO2
Figure C9619874500471
3.118    0  CN    CH33.119    0  CN    C2H53.120    0  CN    n-C3H73.121    0  CN    i-C3H73.122    0  CN    n-C4H93.123    0  CN    t-C4H93.124    0  CN    环-C3H53.125    0  CN    CH2C6H53.126    0  CN    CH2C6H4-4-CH33.127    0  CN    CH2C6H4-4-OCH33.128    0  CN    CH2C6H4-4-Cl3.129    0  CN    CH2C6H4-4-NO23.130    0  CN    CH2-2-呋喃基3.131    0  CN    CH2-2-噻吩基3.132    0  CN    C6H53.133    0  CN    C6H4-4-CH33.134    0  CN    C6H4-4-OCH33.135    0  CN    C6H4-4-Cl3.136    0  CN    C6H4-4-NO23.137    0  CN    CH2CH＝CH23.138    0  CN    CH2C≡CH3.139    0  CN    CH2CH＝CHC6H53.140    0  CN    CH2C≡CC6H53.141    0  CN    SCH33.142    0  CN    SC2H53.143    0  CN    S-n-C3H73.144    0  CN    S-i-C3H73.145    0  CN    S-n-C4H93.146    0  CN    S-t-C4H93.147    0  CN    S-环-C3H53.148    0  CN    SCH2C6H53.149    0  CN    SCH2C6H4-4-CH33.150    0  CN    SCH2C6H4-4-OCH33.151    0  CN    SCH2C6H4-4-Cl3.152    0  CN    SCH2C6H4-4-NO23.153    0  CN    SCH2-2-呋喃基3.154    0  CN    SCH2-2-噻吩基3.155    0  CN    SC6H53.156    0  CN    SC6H4-4-CH33.157    0  CN    SC6H4-4-OCH33.158    0  CN    SC6H4-4-Cl3.159    0  CN    SC6H4-4-NO23.160    0  CN    SCH2CH＝CH23.161    0  CN    SCH2C≡CH3.162    0  CN    SCH2CH＝CHC6H53.163    0  CN    SCH2C≡CC6H53.164    0  CN
Figure C9619874500491
3.165    1  CN    CH33.166    1  CN    C2H53.167    1  CN    n-C3H73.168    1  CN    i-C3H73.169    1  CN    n-C4H93.170    1  CN    t-C4H93.171    1  CN    环-C3H53.172    1  CN    CH2C6H53.173    1  CN    CH2C6H4-4-CH33.174    1  CN    CH2C6H4-4-OCH33.175    1  CN    CH2C6H4-4-Cl3.176    1  CN    CH2C6H4-4-NO23.177    1  CN    CH2-2-呋喃基3.178    1  CN    CH2-2-噻吩基3.179    1  CN    C6H53.180    1  CN    C6H4-4-CH33.181    1  CN    C6H4-4-OCH33.182    1  CN    C6H4-4-Cl3.183    1  CN    C6H4-4-NO23.184    1  CN    CH2CH＝CH23.185    1  CN    CH2C≡CH3.186    1  CN    CH2CH＝CHC6H53.187    1  CN    CH2C≡CC6H53.188    2  CN    CH33.189    2  CN    C2H53.190    2  CN    n-C3H73.191    2  CN    i-C3H73.192    2  CN    n-C4H93.193    2  CN    t-C4H93.194    2  CN    环-C3H53.195    2  CN    CH2C6H53.196    2  CN    CH2C6H4-4-CH33.197    2  CN    CH2C6H4-4-OCH33.198    2  CN    CH2C6H4-4-Cl3.199    2  CN    CH2C6H4-4-NO23.200    2  CN    CH2-2-呋喃基3.201    2  CN    CH2-2-噻吩基3.202    2  CN    C6H53.203    2  CN    C6H4-4-CH33.204    2  CN    C6H4-4-OCH33.205    2  CN    C6H4-4-Cl3.206    2  CN    C6H4-4-NO23.207    2  CN    CH2CH＝CH23.208    2  CN    CH2C≡CH3.209    2  CN    CH2CH＝CHC6H53.210    2  CN    CH2C≡CC6H53.211    0  CN    CH2SCH33.212    0  CN    CH2SC2H53.213    0  CN    CH2S-n-C3H73.214    0  CN    CH2S-i-C3H73.215    0  CN    CH2S-n-C4H93.216    0  CN    CH2S-t-C4H93.217    0  CN    CH2S-环-C3H53.218    0  CN    CH2SCH2C6H53.219    0  CN    CH2SCH2C6H4-4-CH33.220    0  CN    CH2SCH2C6H4-4-OCH33.221    0  CN    CH2SCH2C6H4-4-Cl3.222    0  CN    CH2SCH2C6H4-4-NO23.223    0  CN    CH2SCH2-2-呋喃基3.224    0  CN    CH2SCH2-2-噻吩基3.225    0  CN    CH2SC6H53.226    0  CN    CH2SC6H4-4-CH33.227    0  CN    CH2SC6H4-4-OCH33.228    0  CN    CH2SC6H4-4-Cl3.229    0  CN    CH2SC6H4-4-NO23.230    0  CN    CH2SCH2CH＝CH23.231    0  CN    CH2SCH2C≡CH3.232    0  CN    CH2SCH2CH＝CHC6H53.233    0  CN    CH2SCH2C≡CC6H53.234    0  CN
Figure C9619874500511
表4
Figure C9619874500512
化合物号    n  Y    R6               物理参数4.1         0  NO2  CH34.2         0  NO2  C2H54.3         0  NO2  n-C3H74.4         0  NO2  i-C3H74.5         0  NO2  n-C4H94.6         0  NO2  t-C4H94.7         0  NO2  环-C3H54.8         0  NO2  CH2C6H54.9         0  NO2  CH2C6H4-4-CH34.10        0  NO2  CH2C6H4-4-OCH34.11    0  NO2  CH2C6H4-4-Cl4.12    0  NO2  CH2C6H4-4-NO24.13    0  NO2  CH2-2-呋喃基4.14    0  NO2  CH2-2-噻吩基4.15    0  NO2  C6H54.16    0  NO2  C6H4-4-CH34.17    0  NO2  C6H4-4-OCH34.18    0  NO2  C6H4-4-Cl4.19    0  NO2  C6H4-4-NO24.20    0  NO2  CH2CH＝CH24.21    0  NO2  CH2C≡CH4.22    0  NO2  CH2CH＝CHC6H54.23    0  NO2  CH2C≡CC6H54.24    0  NO2  SCH34.25    0  NO2  SC2H54.26    0  NO2  S-n-C3H74.27    0  NO2  S-i-C3H74.28    0  NO2  S-n-C4H94.29    0  NO2  S-t-C4H94.30    0  NO2  S-环-C3H54.31    0  NO2  SCH2C6H54.32    0  NO2  SCH2C6H4-4-CH34.33    0  NO2  SCH2C6H4-4-OCH34.34    0  NO2  SCH2C6H4-4-Cl4.35    0  NO2  SCH2C6H4-4-NO24.36    0  NO2  SCH2-2-呋喃基4.37    0  NO2  SCH2-2-噻吩基4.38    0  NO2  SC6H54.39    0  NO2  SC6H4-4-CH34.40    0  NO2  SC6H4-4-OCH34.41    0  NO2  SC6H4-4-Cl4.42    0  NO2  SC6H4-4-NO24.43    0  NO2  SCH2CH＝CH24.44    0  NO2  SCH2C≡CH4.45    0  NO2  SCH2CH＝CHC6H54.46    0  NO2  SCH2C≡CC6H54.47    0  NO2
Figure C9619874500531
4.48    1  NO2  CH34.49    1  NO2  C2H54.50    1  NO2  n-C3H74.51    1  NO2  i-C3H74.52    1  NO2  n-C4H94.53    1  NO2  t-C4H94.54    1  NO2  环-C3H54.55    1  NO2  CH2C6H54.56    1  NO2  CH2C6H4-4-CH34.57    1  NO2  CH2C6H4-4-OCH34.58    1  NO2  CH2C6H4-4-Cl4.59    1  NO2  CH2C6H4-4-NO24.60    1  NO2  CH2-2-呋喃基4.61    1  NO2  CH2-2-噻吩基4.62    1  NO2  C6H54.63    1  NO2  C6H4-4-CH34.64    1  NO2  C6H4-4-OCH34.65    1  NO2  C6H4-4-Cl4.66    1  NO2  C6H4-4-NO24.67    1  NO2  CH2CH＝CH24.68    1  NO2  CH2C≡CH4.69    1  NO2  CH2CH＝CHC6H54.70    1  NO2  CH2C≡CC6H54.71    2  NO2  CH34.72    2  NO2  C2H54.73     2    NO2    n-C3H74.74     2    NO2    i-C3H74.75     2    NO2    n-C4H94.76     2    NO2    t-C4H94.77     2    NO2    环-C3H54.78     2    NO2    CH2C6H54.79     2    NO2    CH2C6H4-4-CH34.80     2    NO2    CH2C6H4-4-OCH34.81     2    NO2    CH2C6H4-4-Cl4.82     2    NO2    CH2C6H4-4-NO24.83     2    NO2    CH2-2-呋喃基4.84     2    NO2    CH2-2-噻吩基4.85     2    NO2    C6H54.86     2    NO2    C6H4-4-CH34.87     2    NO2    C6H4-4-CCH34.88     2    NO2    C6H4-4-Cl4.89     2    NO2    C6H4-4-NO24.90     2    NO2    CH2CH＝CH24.91     2    NO2    CH2C≡CH4.92     2    NO2    CH2CH＝CHC6H54.93     2    NO2    CH2C≡CC6H54.94     0    NO2    CH2SCH34.95     0    NO2    CH2SC2H54.96     0    NO2    CH2S-n-C3H74.97     0    NO2    CH2S-i-C3H74.98     0    NO2    CH2S-n-C4H94.99     0    NO2    CH2S-t-C4H94.100    0    NO2    CH2S-环-C3H54.101    0    NO2    CH2SCH2C6H54.102    0    NO2    CH2SCH2C6H4-4-CH34.103    0    NO2    CH2SCH2C6H4-4-OCH34.104    0    NO2    CH2SCH2C6H4-4-Cl4.105    0    NO2    CH2SCH2C6H4-4-NO24.106    0  NO2   CH2SCH2-2-呋喃基4.107    0  NO2   CH2SCH2-2-噻吩基4.108    0  NO2   CH2SC6H54.109    0  NO2   CH2SC6H4-4-CH34.110    0  NO2   CH2SC6H4-4-OCH34.111    0  NO2   CH2SC6H4-4-Cl4.112    0  NO2   CH2SC6H4-4-NO24.113    0  NO2   CH2SCH2CH＝CH24.114    0  NO2   CH2SCH2C≡CH4.115    0  NO2   CH2SCH2CH＝CHC6H54.116    0  NO2   CH2SCH2C≡CC6H54.117    0  NO2
Figure C9619874500551
4.118    0  CN     CH34.119    0  CN     C2H54.120    0  CN     n-C3H74.121    0  CN     i-C3H74.122    0  CN     n-C4H94.123    0  CN     t-C4H94.124    0  CN     环-C3H54.125    0  CN     CH2C6H54.126    0  CN     CH2C6H4-4-CH34.127    0  CN     CH2C6H4-4-OCH34.128    0  CN     CH2C6H4-4-Cl4.129    0  CN     CH2C6H4-4-NO24.130    0  CN     CH2-2-呋喃基4.131    0  CN     CH2-2-噻吩基4.132    0  CN     C6H54.133    0  CN     C6H4-4-CH34.134    0  CN     C6H4-4-OCH34.135    0  CN    C6H4-4-Cl4.136    0  CN    C6H4-4-NO24.137    0  CN    CH2CH＝CH24.138    0  CN    CH2C≡CH4.139    0  CN    CH2CH＝CHC6H54.140    0  CN    CH2C≡CC6H54.141    0  CN    SCH34.142    0  CN    SC2H54.143    0  CN    S-n-C3H74.144    0  CN    S-i-C3H74.145    0  CN    S-n-C4H94.146    0  CN    S-t-C4H94.147    0  CN    S-环-C3H54.148    0  CN    SCH2C6H54.149    0  CN    SCH2C6H4-4-CH34.150    0  CN    SCH2C6H4-4-OCH34.151    0  CN    SCH2C6H4-4-Cl4.152    0  CN    SCH2C6H4-4-NO24.153    0  CN    SCH2-2-呋喃基4.154    0  CN    SCH2-2-噻吩基4.155    0  CN    SC6H54.156    0  CN    SC6H4-4-CH34.157    0  CN    SC6H4-4-OCH34.158    0  CN    SC6H4-4-Cl4.159    0  CN    SC6H4-4-NO24.160    0  CN    SCH2CH＝CH24.161    0  CN    SCH2C≡CH4.162    0  CN    SCH2CH＝CHC6H54.163    0  CN    SCH2C≡CC6H54.164    0    CN
Figure C9619874500571
4.165    1    CN    CH34.166    1    CN    C2H54.167    1    CN    n-C3H74.168    1    CN    i-C3H74.169    1    CN    n-C4H94.170    1    CN    t-C4H94.171    1    CN    环-C3H54.172    1    CN    CH2C6H54.173    1    CN    CH2C6H4-4-CH34.174    1    CN    CH2C6H4-4-OCH34.175    1    CN    CH2C6H4-4-Cl4.176    1    CN    CH2C6H4-4-NO24.177    1    CN    CH2-2-呋喃基4.178    1    CN    CH2-2-噻吩基4.179    1    CN    C6H54.180    1    CN    C6H4-4-CH34.181    1    CN    C6H4-4-OCH34.182    1    CN    C6H4-4-Cl4.183    1    CN    C6H4-4-NO24.184    1    CN    CH2CH＝CH24.185    1    CN    CH2C≡CH4.186    1    CN    CH2CH＝CHC6H54.187    1    CN    CH2C≡CC6H54.188    2    CN    CH34.189    2    CN    C2H54.190    2    CN    n-C3H74.191    2    CN    i-C3H74.192    2    CN    n-C4H94.193    2    CN    t-C4H94.194    2    CN    环-C3H54.195    2    CN    CH2C6H54.196    2    CN    CH2C6H4-4-CH34.197    2    CN    CH2C6H4-4-OCH34.198    2    CN    CH2C6H4-4-Cl4.199    2    CN    CH2C6H4-4-NO24.200    2    CN    CH2-2-呋喃基4.201    2    CN    CH2-2-噻吩基4.202    2    CN    C6H54.203    2    CN    C6H4-4-CH34.204    2    CN    C6H4-4-OCH34.205    2    CN    C6H4-4-Cl4.206    2    CN    C6H4-4-NO24.207    2    CN    CH2CH＝CH24.208    2    CN    CH2C≡CH4.209    2    CN    CH2CH＝CHC6H54.210    2    CN    CH2C≡CC6H54.211    0    CN    CH2SCH34.212    0    CN    CH2SC2H54.213    0    CN    CH2S-n-C3H74.214    0    CN    CH2S-i-C3H74.215    0    CN    CH2S-n-C4H94.216    0    CN    CH2S-t-C4H94.217    0    CN    CH2S-环-C3H54.218    0    CN    CH2SCH2C6H54.219    0    CN    CH2SCH2C6H4-4-CH34.220    0    CN    CH2SCH2C6H4-4-OCH34.221    0    CN    CH2SCH2C6H4-4-Cl4.222    0    CN    CH2SCH2C6H4-4-NO24.223    0    CN    CH2SCH2-2-呋喃基4.224    0    CN    CH2SCH2-2-噻吩基4.225    0    CN    CH2SC6H54.226    0    CN    CH2SC6H4-4-CH34.227    0    CN    CH2SC6H4-4-OCH34.228    0    CN    CH2SC6H4-4-Cl4.229    0    CN    CH2SC6H4-4-NO24.230    0    CN    CH2SCH2CH＝CH24.231    0    CN    CH2SCH2C≡CH4.232    0    CN    CH2SCH2CH＝CHC6H54.233    0    CN    CH2SCH2C≡CC6H54.234    0    CN表5
Figure C9619874500592
化合物号    n   Y     R6            物理参数5.1         0  NO2  CH35.2         0  NO2  C2H55.3         0  NO2  n-C3H75.4         0  NO2  i-C3H75.5         0  NO2  n-C4H95.6         0  NO2  t-C4H95.7         0  NO2  环-C3H55.8         0  NO2  CH2C6H55.9         0  NO2  CH2C6H4-4-CH35.10        0  NO2  CH2C6H4-4-OCH35.11        0  NO2  CH2C6H4-4-Cl5.12    0  NO2  CH2C6H4-4-NO25.13    0  NO2  CH2-2-呋喃基5.14    0  NO2  CH2-2-噻吩基5.15    0  NO2  C6H55.16    0  NO2  C6H4-4-CH35.17    0  NO2  C6H4-4-OCH35.18    0  NO2  C6H4-4-Cl5.19    0  NO2  C6H4-4-NO25.20    0  NO2  CH2CH＝CH25.21    0  NO2  CH2C≡CH5.22    0  NO2  CH2CH＝CHC6H55.23    0  NO2  CH2C≡CC6H55.24    0  NO2  SCH35.25    0  NO2  SC2H55.26    0  NO2  S-n-C3H75.27    0  NO2  S-i-C3H75.28    0  NO2  S-n-C4H95.29    0  NO2  S-t-C4H95.30    0  NO2  S-环-C3H55.31    0  NO2  SCH2C6H55.32    0  NO2  SCH2C6H4-4-CH35.33    0  NO2  SCH2C6H4-4-OCH35.34    0  NO2  SCH2C6H4-4-Cl5.35    0  NO2  SCH2C6H4-4-NO25.36    0  NO2  SCH2-2-呋喃基5.37    0  NO2  SCH2-2-噻吩基5.38    0  NO2  SC6H55.39    0  NO2  SC6H4-4-CH35.40    0  NO2  SC6H4-4-OCH35.41    0  NO2  SC6H4-4-Cl5.42    0  NO2  SC6H4-4-NO25.43    0  NO2  SCH2CH＝CH25.44    0  NO2  SCH2C≡CH5.45    0  NO2  SCH2CH＝CHC6H55.46    0  NO2  SCH2C≡CC6H55.47    0  NO2
Figure C9619874500611
5.48    1  NO2  CH35.49    1  NO2  C2H55.50    1  NO2  n-C3H75.51    1  NO2  i-C3H75.52    1  NO2  n-C4H95.53    1  NO2  t-C4H95.54    1  NO2  环-C3H55.55    1  NO2  CH2C6H55.56    1  NO2  CH2C6H4-4-CH35.57    1  NO2  CH2C6H4-4-OCH35.58    1  NO2  CH2C6H4-4-Cl5.59    1  NO2  CH2C6H4-4-NO25.60    1  NO2  CH2-2-呋喃基5.61    1  NO2  CH2-2-噻吩基5.62    1  NO2  C6H55.63    1  NO2  C6H4-4-CH35.64    1  NO2  C6H4-4-OCH35.65    1  NO2  C6H4-4-Cl5.66    1  NO2  C6H4-4-NO25.67    1  NO2  CH2CH＝CH25.68    1  NO2  CH2C≡CH5.69    1  NO2  CH2CH＝CHC6H55.70    1  NO2  CH2C≡CC6H55.71    2  NO2  CH35.72    2  NO2  C2H55.73    2  NO2  n-C3H75.74    2  NO2  i-C3H75.75     2  NO2  n-C4H95.76     2  NO2  t-C4H95.77     2  NO2  环-C3H55.78     2  NO2  CH2C6H55.79     2  NO2  CH2C6H4-4-CH35.80     2  NO2  CH2C6H4-4-OCH35.81     2  NO2  CH2C6H4-4-Cl5.82     2  NO2  CH2C6H4-4-NO25.83     2  NO2  CH2-2-呋喃基5.84     2  NO2  CH2-2-噻吩基5.85     2  NO2  C6H55.86     2  NO2  C6H4-4-CH35.87     2  NO2  C6H4-4-OCH35.88     2  NO2  C6H4-4-Cl5.89     2  NO2  C6H4-4-NO25.90     2  NO2  CH2CH＝CH25.91     2  NO2  CH2C≡CH5.92     2  NO2  CH2CH＝CHC6H55.93     2  NO2  CH2C≡CC6H55.94     0  NO2  CH2SCH35.95     0  NO2  CH2SC2H55.96     0  NO2  CH2S-n-C3H75.97     0  NO2  CH2S-i-C3H75.98     0  NO2  CH2S-n-C4H95.99     0  NO2  CH2S-t-C4H95.100    0  NO2  CH2S-环-C3H55.101    0  NO2  CH2SCH2C6H55.102    0  NO2  CH2SCH2C6H4-4-CH35.103    0  NO2  CH2SCH2C6H4-4-OCH35.104    0  NO2  CH2SCH2C6H4-4-Cl5.105    0  NO2  CH2SCH2C6H4-4-NO25.106    0  NO2  CH2SCH2-2-呋喃基5.107    0  NO2  CH2SCH2-2-噻吩基5.108    0  NO2 CH2SC6H55.109    0  NO2 CH2SC6H4-4-CH35.110    0  NO2 CH2SC6H4-4-OCH35.111    0  NO2 CH2SC6H4-4-Cl5.112    0  NO2 CH2SC6H4-4-NO25.113    0  NO2 CH2SCH2CH＝CH25.114    0  NO2 CH2SCH2C≡CH5.115    0  NO2 CH2SCH2CH＝CHC6H55.116    0  NO2 CH2SCH2C≡CC6H55.117    0  NO2
Figure C9619874500631
5.118    0  CN   CH35.119    0  CN   C2H55.120    0  CN   n-C3H75.121    0  CN   i-C3H75.122    0  CN   n-C4H95.123    0  CN   t-C4H95.124    0  CN   cyclo-C3H55.125    0  CN   CH2C6H55.126    0  CN   CH2C6H4-4-CH35.127    0  CN   CH2C6H4-4-OCH35.128    0  CN   CH2C6H4-4-Cl5.129    0  CN   CH2C6H4-4-NO25.130    0  CN   CH2-2-呋喃基5.131    0  CN   CH2-2-噻吩基5.132    0  CN   C6H55.133    0  CN   C6H4-4-CH35.134    0  CN   C6H4-4-OCH35.135    0  CN   C6H4-4-Cl5.136    0  CN   C6H4-4-NO25.137    0  CN   CH2CH＝CH25.138    0  CN    CH2C≡CH5.139    0  CN    CH2CH＝CHC6H55.140    0  CN    CH2C≡CC6H35.141    0  CN    SCH35.142    0  CN    SC2H55.143    0  CN    S-n-C3H75.144    0  CN    S-i-C3H75.145    0  CN    S-n-C4H95.146    0  CN    S-t-C4H95.147    0  CN    S-环-C3H55.148    0  CN    SCH2C6H55.149    0  CN    SCH2C6H4-4-CH35.150    0  CN    SCH2C6H4-4-OCH35.151    0  CN    SCH2C6H4-4-Cl5.152    0  CN    SCH2C6H4-4-NO25.153    0  CN    SCH2-2-呋喃基5.154    0  CN    SCH2-2-噻吩基5.155    0  CN    SC6H55.156    0  CN    SC6H4-4-CH35.157    0  CN    SC6H4-4-OCH35.158    0  CN    SC6H4-4-Cl5.159    0  CN    SC6H4-4-NO25.160    0  CN    SCH2CH＝CH25.161    0  CN    SCH2C≡CH5.162    0  CN    SCH2CH＝CHC6H55.163    0  CN    SCH2C≡CC6H55.164    0  CN
Figure C9619874500641
5.165    1  CN    CH35.166    1  CN    C2H55.167    1  CN    n-C3H75.168    1  CN    i-C3H75.169    1  CN    n-C4H95.170    1  CN    t-C4H95.171    1  CN    环-C3H55.172    1  CN    CH2C6H55.173    1  CN    CH2C6H4-4-CH35.174    1  CN    CH2C6H4-4-OCH35.175    1  CN    CH2C6H4-4-Cl5.176    1  CN    CH2C6H4-4-NO25.177    1  CN    CH2-2-呋喃基5.178    1  CN    CH2-2-噻吩基5.179    1  CN    C6H55.180    1  CN    C6H4-4-CH35.181    1  CN    C6H4-4-OCH35.182    1  CN    C6H4-4-Cl5.183    1  CN    C6H4-4-NO25.184    1  CN    CH2CH＝CH25.185    1  CN    CH2C≡CH5.186    1  CN    CH2CH＝CHC6H55.187    1  CN    CH2C≡CC6H55.188    2  CN    CH35.189    2  CN    C2H55.190    2  CN    n-C3H75.191    2  CN    i-C3H75.192    2  CN    n-C4H95.193    2  CN    l-C4H95.194    2  CN    环-C3H55.195    2  CN    CH2C6H55.196    2  CN    CH2C6H4-4-CH35.197    2  CN    CH2C6H4-4-OCH35.198    2  CN    CH2C6H4-4-Cl5.199    2  CN    CH2C6H4-4-NO25.200    2  CN    CH2-2-呋喃基5.201    2  CN    CH2-2-噻吩基5.202    2  CN    C6H55.203    2  CN    C6H4-4-CH35.204    2  CN    C6H4-4-OCH35.205    2  CN    C6H4-4-Cl5.206    2  CN    C6H4-4NO25.207    2  CN    CH2CH＝CH25.208    2  CN    CH2C≡CH5.209    2  CN    CH2CH＝CHC6H55.210    2  CN    CH2C≡CC6H55.211    0  CN    CH2SCH35.212    0  CN    CH2SC2H55.213    0  CN    CH2S-n-C3H75.214    0  CN    CH2S-i-C3H75.215    0  CN    CH2S-n-C4H95.216    0  CN    CH2S-t-C4H95.217    0  CN    CH2S-环-C3H55.218    0  CN    CH2SCH2C6H55.219    0  CN    CH2SCH2C6H4-4-CH35.220    0  CN    CH2SCH2C6H4-4-OCH35.221    0  CN    CH2SCH2C6H4-4-Cl5.222    0  CN    CH2SCH2C6H4-4-NO25.223    0  CN    CH2SCH2-2-呋喃基5.224    0  CN    CH2SCH2-2-噻吩基5.225    0  CN    CH2SC6H55.226    0  CN    CH2SC6H4-4-CH35.227    0  CN    CH2SC6H4-4-OCH35.228    0  CN    CH2SC6H4-4-Cl5.229    0  CN    CH2SC6H4-4-NO25.230    0  CN    CH2SCH2CH＝CH25.231    0  CN    CH2SCH2C≡CH5.232    0  CN    CH2SCH2CH＝CHC6H55.233    0  CN    CH2SCH2C≡CC6H55.234    0  CN
Figure C9619874500671
表6化合物号 n  Y    R6                 物理参数6.1      0  NO2  CH36.2      0  NO2  C2H56.3      0  NO2  n-C3H76.4      0  NO2  i-C3H76.5      0  NO2  n-C4H96.6      0  NO2  t-C4H96.7      0  NO2  环-C3H56.8      0  NO2  CH2C6H56.9      0  NO2  CH2C6H4-4-CH36.10     0  NO2  CH2C6H4-4-OCH36.11     0  NO2  CH2C6H4-4-Cl6.12     0  NO2  CH2C6H4-4-NO26.13     0  NO2  CH2-2-呋喃基6.14     0  NO2  CH2-2-噻吩基6.15     0  NO2  C6H56.16     0  NO2  C6H4-4-CH36.17     0  NO2  C6H4-4-OCH36.18     0  NO2  C6H4-4-Cl6.19     0  NO2  C6H4-4-NO26.20     0  NO2  CH2CH＝CH26.21    0  NO2  CH2C≡CH6.22    0  NO2  CH2CH＝CHC6H56.23    0  NO2  CH2C≡CC6H56.24    0  NO2  SCH36.25    0  NO2  SC2H56.26    0  NO2  S-n-C3H76.27    0  NO2  S-i-C3H76.28    0  NO2  S-n-C4H96.29    0  NO2  S-t-C4H96.30    0  NO2  S-环-C3H56.31    0  NO2  SCH2C6H56.32    0  NO2  SCH2C6H4-4-CH36.33    0  NO2  SCH2C6H4-4-OCH36.34    0  NO2  SCH2C6H4-4-Cl6.35    0  NO2  SCH2C6H4-4-NO26.36    O  NO2  SCH2-2-呋喃基6.37    0  NO2  SCH2-2-噻吩基6.38    0  NO2  SC6H56.39    0  NO2  SC6H4-4-CH36.40    0  NO2  SC6H4-4-OCH36.41    0  NO2  SC6H4-4-Cl6.42    0  NO2  SC6H4-4-NO26.43    0  NO2  SCH2CH＝CH26.44    0  NO2  SCH2C≡CH6.45    0  NO2  SCH2CH＝CHC6H56.46    0  NO2  SCH2C≡CC6H56.47    0  NO2
Figure C9619874500681
6.48    1  NO2  CH36.49    1  NO2  C2H56.50    1  NO2  n-C3H76.51    1  NO2  i-C3H76.52    1  NO2  n-C4H96.53    1  NO2  t-C4H96.54    1  NO2  环-C3H56.55    1  NO2  CH2C6H56.56    1  NO2  CH2C6H4-4-CH36.57    1  NO2  CH2C6H4-4-OCH36.58    1  NO2  CH2C6H4-4-Cl6.59    1  NO2  CH2C6H4-4-NO26.60    1  NO2  CH2-2-呋喃基6.61    1  NO2  CH2-2-噻吩基6.62    1  NO2  C6H56.63    1  NO2  C6H4-4-CH36.64    1  NO2  C6H4-4-OCH36.65    1  NO2  C6H4-4-Cl6.66    1  NO2  C6H4-4-NO26.67    1  NO2  CH2CH＝CH26.68    1  NO2  CH2C≡CH6.69    1  NO2  CH2CH＝CHC6H56.70    1  NO2  CH2C≡CC6H56.71    2  NO2  CH36.72    2  NO2  C2H56.73    2  NO2  n-C3H76.74    2  NO2  i-C3H76.75    2  NO2  n-C4H96.76    2  NO2  t-C4H96.77    2  NO2  环-C3H56.78    2  NO2  CH2C6H56.79    2  NO2  CH2C6H4-4-CH36.80    2  NO2  CH2C6H4-4-OCH36.81    2  NO2  CH2C6H4-4-Cl6.82    2  NO2  CH2C6H4-4-NO26.83    2  NO2  CH2-2-呋喃基6.84     2    NO2  CH2-2-噻吩基6.85     2    NO2  C6H56.86     2    NO2  C6H4-4-CH36.87     2    NO2  C6H4-4-OCH36.88     2    NO2  C6H4-4-Cl6.89     2    NO2  C6H4-4-NO26.90     2    NO2  CH2CH＝CH26.91     2    NO2  CH2C≡CH6.92     2    NO2  CH2CH＝CHC6H56.93     2    NO2  CH2C≡CC6H56.94     0    NO2  CH2SCH36.95     0    NO2  CH2SC2H56.96     0    NO2  CH2S-n-C3H76.97     0    NO2  CH2S-i-C3H76.98     0    NO2  CH2S-n-C4H96.99     0    NO2  CH2S-t-C4H96.100    0    NO2  CH2S-环-C3H56.101    0    NO2  CH2SCH2C6H56.102    0    NO2  CH2SCH2C6H4-4-CH36.103    0    NO2  CH2SCH2C6H4-4-OCH36.104    0    NO2  CH2SCH2C6H4-4-Cl6.105    0    NO2  CH2SCH2C6H4-4-NO26.106    0    NO2  CH2SCH2-2-呋喃基6.107    0    NO2  CH2SCH2-2-噻吩基6.108    0    NO2  CH2SC6H56.109    0    NO2  CH2SC6H4-4-CH36.110    0    NO2  CH2SC6H4-4-OCH36.111    0    NO2  CH2SC6H4-4-Cl6.112    0    NO2  CH2SC6H4-4-NO26.113    0    NO2  CH2SCH2CH＝CH26.114    0    NO2  CH2SCH2C≡CH6.115    0    NO2  CH2SCH2CH＝CHC6H56.116    0    NO2  CH2SCH2C≡CC6H56.117    0  NO2
Figure C9619874500711
6.118    0  CN  CH36.119    0  CN  C2H56.120    0  CN  n-C3H76.121    0  CN  i-C3H76.122    0  CN  n-C4H96.123    0  CN  t-C4H96.124    0  CN  环-C3H56.125    0  CN  CH2C6H56.126    0  CN  CH2C6H4-4-CH36.127    0  CN  CH2C6H4-4-OCH36.128    0  CN  CH2C6H4-4-Cl6.129    0  CN  CH2C6H4-4-NO26.130    0  CN  CH2-2-呋喃基6.131    0  CN  CH2-2-噻吩基6.132    0  CN  C6H56.133    0  CN  C6H4-4-CH36.134    0  CN  C6H4-4-OCH36.135    0  CN  C6H4-4-Cl6.136    0  CN  C6H4-4-NO26.137    0  CN  CH2CH＝CH26.138    0  CN  CH2C≡CH6.139    0  CN  CH2CH＝CHC6H56.140    0  CN  CH2C≡CC6H56.141    0  CN  SCH36.142    0  CN  SC2H56.143    0  CN  S-n-C3H76.144    0  CN  S-i-C3H76.145    0  CN  S-n-C4H96.146    0  CN  S-t-C4H96.147    0  CN    S-环-C3H56.148    0  CN    SCH2C6H56.149    0  CN    SCH2C6H4-4-CH36.150    0  CN    SCH2C6H4-4-OCH36.151    0  CN    SCH2C6H4-4-Cl6.152    0  CN    SCH2C6H4-4-NO26.153    0  CN    SCH2-2-呋喃基6.154    0  CN    SCH2-2-噻吩基6.155    0  CN    SC6H56.156    0  CN    SC6H4-4-CH36.157    0  CN    SC6H4-4-OCH36.158    0  CN    SC6H4-4-Cl6.159    0  CN    SC6H4-4-NO26.160    0  CN    SCH2CH＝CH26.161    0  CN    SCH2C≡CH6.162    0  CN    SCH2CH＝CHC6H56.163    0  CN    SCH2C≡CC6H56.164    0  CN
Figure C9619874500721
6.165    1  CN    CH36.166    1  CN    C2H56.167    1  CN    n-C3H76.168    1  CN    i-C3H76.169    1  CN    n-C4H96.170    1  CN    t-C4H96.171    1  CN    环-C3H56.172    1  CN    CH2C6H56.173    1  CN    CH2C6H4-4-CH36.174    1  CN    CH2C6H4-4-OCH36.175    1  CN    CH2C6H4-4-Cl6.176    1  CN    CH2C6H4-4-NO26.177    1  CN    CH2-2-呋喃基6.178    1  CN    CH2-2-噻吩基6.179    1  CN    C6H56.180    1  CN    C6H4-4-CH36.181    1  CN    C6H4-4-OCH36.182    1  CN    C6H4-4-Cl6.183    1  CN    C6H4-4-NO26.184    1  CN    CH2CH＝CH26.185    1  CN    CH2C≡CH6.186    1  CN    CH2CH＝CHC6H56.187    1  CN    CH2C≡CC6H56.188    2  CN    CH36.189    2  CN    C2H56.190    2  CN    n-C3H76.191    2  CN    i-C3H76.192    2  CN    n-C4H96.193    2  CN    t-C4H96.194    2  CN    环-C3H56.195    2  CN    CH2C6H56.196    2  CN    CH2C6H4-4-CH36.197    2  CN    CH2C6H4-4-OCH36.198    2  CN    CH2C6H4-4-Cl6.199    2  CN    CH2C6H4-4-NO26.200    2  CN    CH2-2-呋喃基6.201    2  CN    CH2-2-噻吩基6.202    2  CN    C6H56.203    2  CN    C6H4-4-CH36.204    2  CN    C6H4-4-OCH36.205    2  CN    C6H4-4-Cl6.206    2  CN    C6H4-4-NO26.207    2  CN    CH2CH＝CH26.208    2  CN    CH2C≡CH6.209    2  CN    CH2CH＝CHC6H56.210    2  CN    CH2C≡CC6H56.211    0  CN    CH2SCH36.212    0  CN    CH2SC2H56.213    0  CN    CH2S-n-C3H76.214    0  CN    CH2S-i-C3H76.215    0  CN    CH2S-n-C4H96.216    0  CN    CH2S-t-C4H96.217    0  CN    CH2S-环-C3H56.218    0  CN    CH2SCH2C6H56.219    0  CN    CH2SCH2C6H4-4-CH36.220    0  CN    CH2SCH2C6H4-4-OCH36.221    0  CN    CH2SCH2C6H4-4-Cl6.222    0  CN    CH2SCH2C6H4-4-NO26.223    0  CN    CH2SCH2-2-呋喃基6.224    0  CN    CH2SCH2-2-噻吩基6.225    0  CN    CH2SC6H56.226    0  CN    CH2SC6H4-4-CH36.227    0  CN    CH2SC6H4-4-OCH36.228    0  CN    CH2SC6H4-4-Cl6.229    0  CN    CH2SC6H4-4-NO26.230    0  CN    CH2SCH2CH＝CH26.231    0  CN    CH2SCH2C≡CH6.232    0  CN    CH2SCH2CH＝CHC6H56.233    0  CN    CH2SCH2C≡CC6H56.234    0  CN
Figure C9619874500741
表.7化合物号  n  Y    R6          物理参数7.1      0  NO2  CH37.2      0  NO2  C2H57.3      0  NO2  n-C3H77.4      0  NO2  i-C3H77.5      0  NO2  n-C4H97.6      0  NO2  t-C4H97.7      0  NO2  环-C3H57.8      0  NO2  CH2C6H57.9      0  NO2  CH2C6H4-4-CH37.10     0  NO2  CH2C6H4-4-OCH37.11     0  NO2  CH2C6H4-4-Cl7.12     0  NO2  CH2C6H4-4-NO27.13     0  NO2  CH2-2-呋喃基7.14     0  NO2  CH2-2-噻吩基7.15     0  NO2  C6H57.16     0  NO2  C6H4-4-CH37.17     0  NO2  C6H4-4-OCH37.18     0  NO2  C6H4-4-Cl7.19     0  NO2  C6H4-4-NO27.20     0  NO2  CH2CH＝CH27.21     0  NO2  CH2C≡CH7.22     0  NO2  CH2CH＝CHC6H57.23     0  NO2  CH2C≡CC6H57.24     0  NO2  SCH37.25     0  NO2  SC2H57.26     0  NO2  S-n-C3H77.27    0  NO2  S-i-C3H77.28    0  NO2  S-n-C4H97.29    0  NO2  S-t-C4H97.30    0  NO2  S-环-C3H57.31    0  NO2  SCH2C6H57.32    0  NO2  SCH2C6H4-4-CH37.33    0  NO2  SCH2C6H4-4-OCH37.34    0  NO2  SCH2C6H4-4-Cl7.35    0  NO2  SCH2C6H4-4-NO27.36    0  NO2  SCH2-2-呋喃基7.37    0  NO2  SCH2-2-噻吩基7.38    0  NO2  SC6H57.39    0  NO2  SC6H4-4-CH37.40    0  NO2  SC6H4-4-OCH37.41    0  NO2  SC6H4-4-Cl7.42    0  NO2  SC6H4-4-NO27.43    0  NO2  SCH2CH＝CH27.44    0  NO2  SCH2C≡CH7.45    0  NO2  SCH2CH＝CHC6H57.46    0  NO2  SCH2C≡CC6H57.47    0  NO2
Figure C9619874500761
7.48    1  NO2  CH37.49    1  NO2  C2H57.50    1  NO2  n-C3H77.51    1  NO2  i-C3H77.52    1  NO2  n-C4H97.53    1  NO2  t-C4H97.54    1  NO2  环-C3H57.55    1  NO2  CH2C6H57.56    1  NO2  CH2C6H4-4-CH37.57    1  NO2  CH2C6H4-4-OCH37.58    1  NO2  CH2C6H4-4-Cl7.59    1  NO2  CH2C6H4-4-NO27.60    1  NO2  CH2-2-呋喃基7.61    1  NO2  CH2-2-噻吩基7.62    1  NO2  C6H57.63    1  NO2  C6H4-4-CH37.64    1  NO2  C6H4-4-OCH37.65    1  NO2  C6H4-4-Cl7.66    1  NO2  C6H4-4-NO27.67    1  NO2  CH2CH＝CH27.68    1  NO2  CH2C≡CH7.69    1  NO2  CH2CH＝CHC6H57.70    1  NO2  CH2C≡CC6H57.71    2  NO2  CH37.72    2  NO2  C2H57.73    2  NO2  n-C3H77.74    2  NO2  i-C3H77.75    2  NO2  n-C4H97.76    2  NO2  t-C4H97.77    2  NO2  环-C3H57.78    2  NO2  CH2C6H57.79    2  NO2  CH2C6H4-4-CH37.80    2  NO2  CH2C6H4-4-OCH37.81    2  NO2  CH2C6H4-4-Cl7.82    2  NO2  CH2C6H4-4-NO27.83    2  NO2  CH2-2-呋喃基7.84    2  NO2  CH2-2-噻吩基7.85    2  NO2  C6H57.86    2  NO2  C6H4-4-CH37.87    2  NO2  C6H4-4-OCH37.88    2  NO2  C6H4-4-Cl7.89    2  NO2  C6H4-4-NO27.90     2  NO2  CH2CH＝CH27.91     2  NO2  CH2C≡CH7.92     2  NO2  CH2CH＝CHC6H57.93     2  NO2  CH2C≡CC6H57.94     0  NO2  CH2SCH37.95     0  NO2  CH2SC2H57.96     0  NO2  CH2S-n-C3H77.97     0  NO2  CH2S-i-C3H77.98     0  NO2  CH2S-n-C4H97.99     0  NO2  CH2S-t-C4H97.100    0  NO2  CH2S-环-C3H57.101    0  NO2  CH2SCH2C6H57.102    0  NO2  CH2SCH2C6H4-4-CH37.103    0  NO2  CH2SCH2C6H4-4-OCH37.104    0  NO2  CH2SCH2C6H4-4-Cl7.105    0  NO2  CH2SCH2C6H4-4-NO27.106    0  NO2  CH2SCH2-2-呋喃基7.107    0  NO2  CH2SCH2-2-噻吩基7.108    0  NO2  CH2SC6H57.109    0  NO2  CH2SC6H4-4-CH37.110    0  NO2  CH2SC6H4-4-OCH37.111    0  NO2  CH2SC6H4-4-Cl7.112    0  NO2  CH2SC6H4-4-NO27.113    0  NO2  CH2SCH2CH＝CH27.114    0  NO2  CH2SCH2C≡CH7.115    0  NO2  CH2SCH2CH＝CHC6H57.116    0  NO2  CH2SCH2C≡CC6H57.117    0  NO2 7.118    0  CN    CH37.119    0  CN    C2H57.120    0  CN    n-C3H77.121    0  CN    i-C3H77.122    0  CN    n-C4H97.123    0  CN    t-C4H97.124    0  CN    环-C3H57.125    0  CN    CH2C6H57.126    0  CN    CH2C6H4-4-CH37.127    0  CN    CH2C6H4-4-OCH37.128    0  CN    CH2C6H4-4-Cl7.129    0  CN    CH2C6H4-4-NO27.130    0  CN    CH2-2-呋喃基7.131    0  CN    CH2-2-噻吩基7.132    0  CN    C6H57.133    0  CN    C6H4-4-CH37.134    0  CN    C6H4-4-OCH37.135    0  CN    C6H4-4-Cl7.136    0  CN    C6H4-4-NO27.137    0  CN    CH2CH＝CH27.138    0  CN    CH2C≡CH7.139    0  CN    CH2CH＝CHC6H57.140    0  CN    CH2C≡CC6H57.141    0  CN    SCH37.142    0  CN    SC2H57.143    0  CN    S-n-C3H77.144    0  CN    S-i-C3H77.145    0  CN    S-n-C4H97.146    0  CN    S-t-C4H97.147    0  CN    S-环-C3H57.148    0  CN    SCH2C6H57.149    0  CN    SCH2C6H4-4-CH37.150    0  CN    SCH2C6H4-4-OCH37.151    0  CN    SCH2C6H4-4-Cl7.152    0  CN    SCH2C6H4-4-NO27.153    0  CN    SCH2-2-呋喃基7.154    0  CN    SCH2-2噻吩基7.155    0  CN    SC6H57.156    0  CN    SC6H4-4-CH37.157    0  CN    SC6H4-4-OCH37.158    0  CN    SC6H4-4-Cl7.159    0  CN    SC6H4-4-NO27.160    0  CN    SCH2CH＝CH27.161    0  CN    SCH2C≡CH7.162    0  CN    SCH2CH＝CHC6H57.163    0  CN    SCH2C≡CC6H57.164    0  CN
Figure C9619874500801
7.165    1  CN    CH37.166    1  CN    C2H57.167    1  CN    n-C3H77.168    1  CN    i-C3H77.169    1  CN    n-C4H97.170    1  CN    t-C4H97.171    1  CN    环-C3H57.172    1  CN    CH2C6H57.173    1  CN    CH2C6H4-4-CH37.174    1  CN    CH2C6H4-4-OCH37.175    1  CN    CH2C6H4-4-Cl7.176    1  CN    CH2C6H4-4-NO27.177    1  CN    CH2-2-呋喃基7.178    1  CN    CH2-2噻吩基7.179    1  CN    C6H57.180    1  CN    C6H4-4-CH37.181    1  CN    C6H4-4-OCH37.182    1  CN    C6H4-4-Cl7.183    1    CN    C6H4-4-NO27.184    1    CN    CH2CH＝CH27.185    1    CN    CH2C≡CH7.186    1    CN    CH2CH＝CHC6H57.187    1    CN    CH2C≡CC6H57.188    2    CN    CH37.189    2    CN    C2H57.190    2    CN    n-C3H77.191    2    CN    i-C3H77.192    2    CN    n-C4H97.193    2    CN    t-C4H97.194    2    CN    环-C3H57.195    2    CN    CH2C6H57.196    2    CN    CH2C6H4-4-CH37.197    2    CN    CH2C6H4-4-OCH37.198    2    CN    CH2C6H4-4-Cl7.199    2    CN    CH2C6H4-4-NO27.200    2    CN    CH2-2-呋喃基7.201    2    CN    CH2-2-噻吩基7.202    2    CN    C6H57.203    2    CN    C6H4-4-CH37.204    2    CN    C6H4-4-OCH37.205    2    CN    C6H4-4-Cl7.206    2    CN    C6H4-4-NO27.207    2    CN    CH2CH＝CH27.208    2    CN    CH2C≡CH7.209    2    CN    CH2CH＝CHC6H57.210    2    CN    CH2C≡CC6H57.211    0    CN    CH2SCH37.212    0    CN    CH2SC2H57.213    0    CN    CH2S-n-C3H77.214    0    CN    CH2S-i-C3H77.215    0    CN    CH2S-n-C4H97.216    0  CN    CH2S-t-C4H97.217    0  CN    CH2S-环-C3H57.218    0  CN    CH2SCH2C6H57.219    0  CN    CH2SCH2C6H4-4-CH37.220    0  CN    CH2SCH2C6H4-4-OCH37.221    0  CN    CH2SCH2C6H4-4-Cl7.222    0  CN    CH2SCH2C6H4-4-NO27.223    0  CN    CH2SCH2-2-呋喃基7.224    0  CN    CH2SCH2-2-噻吩基7.225    0  CN    CH2SC6H57.226    0  CN    CH2SC6H4-4-CH37.227    0  CN    CH2SC6H4-4-OCH37.228    0  CN    CH2SC6H4-4-Cl7.229    0  CN    CH2SC6H4-4-NO27.230    0  CN    CH2SCH2CH＝CH27.231    0  CN    CH2SCH2C≡CH7.232    0  CN    CH2SCH2CH＝CHC6H57.233    0  CN    CH2SCH2C≡CC6H57.234    0  CN表8
Figure C9619874500822
化合物号    n  X     Y     Z      R6          物理参数8.1        0   N    NO2  NH    i-C3H78.2        0   N    NO2  NH    CH38.3        0   N    NO2  NH    CH2CO2C2H58.4     0  N    NO2   NH    CH2C6H58.5     0  N    NO2   NH    CH2C6H4-4-Cl8.6     0  N    NO2   NH    C6H58.7     0  N    NO2   NH    C6H4-4-Cl8.8     0  N    NO2   NH    CH2CH＝CH28.9     0  N    NO2   NH    CH2C≡CH8.10    0  N    NO2   NH    SCH38.11    0  N    NO2   NH    SC2H58.12    0  N    NO2   NH    S-n-C3H78.13    0  N    NO2   NH    S-i-C3H78.14    0  N    NO2   NH    SCH2C6H58.15    1  N    NO2   NH    i-C3H78.16    1  N    NO2   NH    CH2C6H58.17    2  N    NO2   NH    i-C3H78.18    2  N    NO2   NH    CH2C6H58.19    0  N    CN     NH    i-C3H78.20    0  N    CN     NH    CH38.21    0  N    CN     NH    CH2CO2C2H58.22    0  N    CN     NH    CH2C6H58.23    0  N    CN     NH    CH2C6H4-4-Cl8.24    0  N    CN     NH    C6H58.25    0  N    CN     NH    C6H4-4-Cl8.26    0  N    CN     NH    CH2CH＝CH28.27    0  N    CN     NH    CH2C≡CH8.28    0  N    CN     NH    SCH38.29    0  N    CN     NH    SC2H58.30    0  N    CN     NH    S-n-C3H78.31    0  N    CN     NH    S-i-C3H78.32    0  N    CN     NH    SCH2C6H58.33    1  N    CN     NH    i-C3H78.34    1  N    CN     NH    CH2C6H58.35    2  N    CN     NH    i-C3H78.36    2  N    CN     NH    CH2C6H58.37    0  CH   NO2    NH      i-C3H78.38    0  CH   NO2    NH      CH38.39    0  CH   NO2    NH      CH2CO2C2H58.40    0  CH   NO2    NH      CH2C6H58.41    0  CH   NO2    NH      CH2C6H4-4-Cl8.42    0  CH   NO2    NH      C6H58.43    0  CH   NO2    NH      C6H4-4-Cl8.44    0  CH   NO2    NH      CH2CH＝CH28.45    0  CH   NO2    NH      CH2C≡CH8.46    0  CH   NO2    NH      SCH38.47    0  CH   NO2    NH      SC2H58.48    0  CH   NO2    NH      S-n-C3H78.49    0  CH   NO2    NH      S-i-C3H78.50    0  CH   NO2    NH      SCH2C6H58.51    1  CH   NO2    NH      i-C3H78.52    1  CH   NO2    NH      CH2C6H58.53    2  CH   NO2    NH      i-C3H78.54    2  CH   NO2    NH      CH2C6H58.55    0  N    NO2    N-CH3  i-C3H78.56    0  N    NO2    N-CH3  CH38.57    0  N    NO2    N-CH3  CH2CO2C2H58.58    0  N    NO2    N-CH3  CH2C6H58.59    0  N    NO2    N-CH3  CH2C6H4-4-Cl8.60    0  N    NO2    N-CH3  C6H58.61    0  N    NO2    N-CH3  C6H4-4-Cl8.62    0  N    NO2    N-CH3  CH2CH＝CH28.63    0  N    NO2    N-CH3  CH2C≡CH8.64    0  N    NO2    N-CH3  SCH38.65    0  N    NO2    N-CH3  SC2H58.66    0  N    NO2    N-CH3  S-n-C3H78.67    0  N    NO2    N-CH3  S-i-C3H78.68    0  N    NO2    N-CH3  SCH2C6H58.69    1  N    NO2    N-CH3  i-C3H78.70    1    N     NO2   N-CH3    CH2C6H58.71    2    N     NO2   N-CH3    i-C3H78.72    2    N     NO2   N-CH3    CH2C6H58.73    0    N     CN     N-CH3    i-C3H78.74    0    N     CN     N-CH3    CH38.75    0    N     CN     N-CH3    CH2CO2C2H58.76    0    N     CN     N-CH3    CH2C6H58.77    0    N     CN     N-CH3    CH2C6H4-4-Cl8.78    0    N     CN     N-CH3    C6H58.79    0    N     CN     N-CH3    C6H4-4-Cl8.80    0    N     CN     N-CH3    CH2CH＝CH28.81    0    N     CN     N-CH3    CH2C≡CH8.82    0    N     CN     N-CH3    SCH38.83    0    N     CN     N-CH3    SC2H58.84    0    N     CN     N-CH3    S-n-C3H78.85    0    N     CN     N-CH3    S-i-C3H78.86    0    N     CN     N-CH3    SCH2C6H58.87    1    N     CN     N-CH3    i-C3H78.88    1    N     CN     N-CH3    CH2C6H58.89    2    N     CN     N-CH3    i-C3H78.90    2    N     CN     N-CH3    CH2C6H58.91    0    CH    NO2   N-CH3    i-C3H78.92    0    CH    NO2   N-CH3    CH38.93    0    CH    NO2   N-CH3    CH2CO2C2H58.94    0    CH    NO2   N-CH3    CH2C6H58.95    0    CH    NO2   N-CH3    CH2C6H4-4-Cl8.96    0    CH    NO2   N-CH3    C6H58.97    0    CH    NO2   N-CH3    C6H4-4-Cl8.98    0    CH    NO2   N-CH3    CH2CH＝CH28.99    0    CH    NO2   N-CH3    CH2C≡CH8.100   0    CH    NO2   N-CH3    SCH38.101   0    CH    NO2   N-CH3    SC2H58.102   0    CH    NO2   N-CH3    S-n-C3H78.103    0  CH   NO2   N-CH3  S-i-C3H78.104    0  CH   NO2   N-CH3  SCH2C6H58.105    1  CH   NO2   N-CH3  i-C3H78.106    1  CH   NO2   N-CH3  CH2C6H58.107    2  CH   NO2   N-CH3  i-C3H78.108    2  CH   NO2   N-CH3  CH2C6H58.109    0  N    NO2   CH2    i-C3H78.110    0  N    NO2   CH2    CH38.111    0  N    NO2   CH2    CH2CO2C2H58.112    0  N    NO2   CH2    CH2C6H58.113    0  N    NO2   CH2    CH2C6H4-4-Cl8.114    0  N    NO2   CH2    C6H58.115    0  N    NO2   CH2    C6H4-4-Cl8.116    0  N    NO2   CH2    CH2CH＝CH28.117    0  N    NO2   CH2    CH2C≡CH8.118    0  N    NO2   CH2    SCH38.119    0  N    NO2   CH2    SC2H58.120    0  N    NO2   CH2    S-n-C3H78.121    0  N    NO2   CH2    S-i-C3H78.122    0  N    NO2   CH2    SCH2C6H58.123    1  N    NO2   CH2    i-C3H78.124    1  N    NO2   CH2    CH2C6H58.125    2  N    NO2   CH2    i-C3H78.126    2  N    NO2   CH2    CH2C6H58.127    0  N    CN     CH2    i-C3H78.128    0  N    CN     CH2    CH38.129    0  N    CN     CH2    CH2CO2C2H58.130    0  N    CN     CH2    CH2C6H58.131    0  N    CN     CH2    CH2C6H4-4-Cl8.132    0  N    CN     CH2    C6H58.133    0  N    CN     CH2    C6H4-4-Cl8.134    0  N    CN     CH2    CH2CH＝CH28.135    0  N    CN     CH2    CH2C≡CH8.136    0  N    CN     CH2    SCH38.137    0  N    CN     CH2    SC2H58.138    0  N    CN     CH2    S-n-C3H78.139    0  N    CN     CH2    S-i-C3H78.140    0  N    CN     CH2    SCH2C6H58.141    1  N    CN     CH2    i-C3H78.142    1  N    CN     CH2    CH2C6H58.143    2  N    CN     CH2    i-C3H78.144    2  N    CN     CH2    CH2C6H58.145    0  CH   NO2   CH2    i-C3H78.146    0  CH   NO2   CH2    CH38.147    0  CH   NO2   CH2    CH2CO2C2H58.148    0  CH   NO2   CH2    CH2C6H58.149    0  CH   NO2   CH2    CH2C6H4-4-Cl8.150    0  CH   NO2   CH2    C6H58.151    0  CH   NO2   CH2    C6H4-4-Cl8.152    0  CH   NO2   CH2    CH2CH＝CH28.153    0  CH   NO2   CH2    CH2C≡CH8.154    0  CH   NO2   CH2    SCH38.155    0  CH   NO2   CH2    SC2H58.156    0  CH   NO2   CH2    S-n-C3H78.157    0  CH   NO2   CH2    S-i-C3H78.158    0  CH   NO2   CH2    SCH2C6H58.159    1  CH   NO2   CH2    i-C3H78.160    1  CH   NO2   CH2    CH2C6H58.161    2  CH   NO2   CH2    i-C3H78.162    2  CH   NO2   CH2    CH2C6H58.163    0  N    NO2   S       i-C3H78.164    0  N    NO2   S       CH38.165    0  N    NO2   S       CH2CO2C2H58.166    0  N    NO2   S       CH2C6H58.167    0  N    NO2   S       CH2C6H4-4-Cl8.168    0  N    NO2   S       C6H58.169    0    N    NO2 S    C6H4-4-Cl8.170    0    N    NO2 S    CH2CH＝CH28.171    0    N    NO2 S    CH2C≡CH8.172    0    N    NO2 S    SCH38.173    0    N    NO2 S    SC2H58.174    0    N    NO2 S    S-n-C3H78.17S    0    N    NO2 S    S-i-C3H78.176    0    N    NO2 S    SCH2C6H58.177    1    N    NO2 S    i-C3H78.178    1    N    NO2 S    CH2C6H58.179    2    N    NO2 S    i-C3H78.180    2    N    NO2 S    CH2C6H58.181    0    N    CN   S    i-C3H78.182    0    N    CN   S    CH38.183    0    N    CN   S    CH2CO2C2H58.184    0    N    CN   S    CH2C6H58.185    0    N    CN   S    CH2C6H4-4-Cl8.186    0    N    CN   S    C6H58.187    0    N    CN   S    C6H4-4-Cl8.188    0    N    CN   S    CH2CH＝CH28.189    0    N    CN   S    CH2C≡CH8.190    0    N    CN   S    SCH38.191    0    N    CN   S    SC2H58.192    0    N    CN   S    S-n-C3H78.193    0    N    CN   S    S-i-C3H78.194    0    N    CN   S    SCH2C6H58.195    1    N    CN   S    i-C3H78.196    1    N    CN   S    CH2C6H58.197    2    N    CN   S    i-C3H78.198    2    N    CN   S    CH2C6H58.199    0    CH   NO2 S    i-C3H78.200    0    CH   NO2 S    CH38.201    0    CH   NO2 S    CH2CO2C2H58.202    0    CH    NO2    S    CH2C6H58.203    0    CH    NO2    S    CH2C6H4-4-Cl8.204    0    CH    NO2    S    C6H58.205    0    CH    NO2    S    C6H4-4-Cl8.206    0    CH    NO2    S    CH2CH＝CH28.207    0    CH    NO2    S    CH2C≡CH8.208    0    CH    NO2    S    SCH38.209    0    CH    NO2    S    SC2H58.210    0    CH    NO2    S    S-n-C3H78.211    0    CH    NO2    S    S-i-C3H78.212    0    CH    NO2    S    SCH2C6H58.213    1    CH    NO2    S    i-C3H78.214    1    CH    NO2    S    CH2C6H58.215    2    CH    NO2    S    i-C3H78.216    2    CH    NO2    S    CH2C6H5表9
Figure C9619874500891
化合物号     n    X     Y     Z      R1     R2    R6         物理参数9.1          0    N    NO2  N-CH3  CH3    H    i-C3H79.2          0    N    NO2  N-CH3  CH3    H    CH39.3          0    N    NO2  N-CH3  CH3    H    CH2CO2C2H59.4          0    N    NO2  N-CH3  CH3    H    CH2C6H59.5          0    N    NO2  N-CH3  CH3    H    C6H59.6          0    N    NO2  N-CH3  CH3    H    CH2CH＝CH29.7          1    N    NO2  N-CH3  CH3    H    C6H59.8          1    N    NO2  N-CH3  CH3    H    CH2C6H59.9          2    N    NO2  N-CH3  CH3    H    C6H59.10    2    N    NO2   N-CH3  CH3    H    CH2C6H59.11    0    N    CN     N-CH3  CH3    H    i-C3H79.12    0    N    CN     N-CH3  CH3    H    CH39.13    0    N    CN     N-CH3  CH3    H    CH2CO2C2H59.14    0    N    CN     N-CH3  CH3    H    CH2C6H59.15    0    N    CN     N-CH3  CH3    H    C6H59.16    0    N    CN     N-CH3  CH3    H    CH2CH＝CH29.17    1    N    CN     N-CH3  CH3    H    C6H59.18    1    N    CN     N-CH3  CH3    H    CH2C6H59.19    2    N    CN     N-CH3  CH3    H    C6H59.20    2    N    CN     N-CH3  CH3    H    CH2C6H59.21    0    CH   NO2   N-CH3  CH3    H    i-C3H79.22    0    CH   NO2   N-CH3  CH3    H    CH39.23    0    CH   NO2   N-CH3  CH3    H    CH2CO2C2H59.24    0    CH   NO2   N-CH3  CH3    H    CH2C6H59.25    0    CH   NO2   N-CH3  CH3    H    C6H59.26    0    CH   NO2   N-CH3  CH3    H    CH2CH＝CH29.27    1    CH   NO2   N-CH3  CH3    H    C6H59.28    1    CH   NO2   N-CH3  CH3    H    CH2C6H59.29    2    CH   NO2   N-CH3  CH3    H    C6H59.30    2    CH   NO2   N-CH3  CH3    H    CH2C6H59.31    0    N    NO2   N-CH3  C2H5  H    i-C3H79.32    0    N    NO2   N-CH3  C2H5  H    CH39.33    0    N    NO2   N-CH3  C2H5  H    CH2CO2C2H59.34    0    N    NO2   N-CH3  C2H5  H    CH2C6H59.35    0    N    NO2   N-CH3  C2H5  H    C6H59.36    0    N    NO2   N-CH3  C2H5  H    CH2CH＝CH29.37    1    N    NO2   N-CH3  C2H5  H    C6H59.38    1    N    NO2   N-CH3  C2H5  H    CH2C6H59.39    2    N    NO2   N-CH3  C2H5  H    C6H59.40    2    N    NO2   N-CH3  C2H5  H    CH2C6H59.41    0    N    CN     N-CH3  C2H5  H    i-C3H79.42    0    N    CN     N-CH3  C2H5  H    CH39.43    0  N    CN     N-CH3 C2H5  H    CH2CO2C2H59.44    0  N    CN     N-CH3 C2H5  H    CH2C6H59.45    0  N    CN     N-CH3 C2H5  H    C6H59.46    0  N    CN     N-CH3 C2H5  H    CH2CH＝CH29.47    1  N    CN     N-CH3 C2H5  H    C6H59.48    1  N    CN     N-CH3 C2H5  H    CH2C6H59.49    2  N    CN     N-CH3 C2H5  H    C6H59.50    2  N    CN     N-CH3 C2H5  H    CH2C6H59.51    0  CH   NO2   N-CH3 C2H5  H    i-C3H79.52    0  CH   NO2   N-CH3 C2H5  H    CH39.53    0  CH   NO2   N-CH3 C2H5  H    CH2CO2C2H59.54    0  CH   NO2   N-CH3 C2H5  H    CH2C6H59.55    0  CH   NO2   N-CH3 C2H5  H    C6H59.56    0  CH   NO2   N-CH3 C2H5  H    CH2CH＝CH29.57    1  CH   NO2   N-CH3 C2H5  H    C6H59.58    1  CH   NO2   N-CH3 C2H5  H    CH2C6H59.59    2  CH   NO2   N-CH3 C2H5  H    C6H59.60    2  CH   NO2   N-CH3 C2H5  H    CH2C6H59.61    0  N    NO2   N-CH3 H       H    i-C3H79.62    0  N    NO2   N-CH3 H       H    CH39.63    0  N    NO2   N-CH3 H       H    CH2CO2C2H59.64    0  N    NO2   N-CH3 H       H    CH2C6H59.65    0  N    NO2   N-CH3 H       H    C6H59.66    0  N    NO2   N-CH3 H       H    CH2CH＝CH29.67    1  N    NO2   N-CH3 H       H    C6H59.68    1  N    NO2   N-CH3 H       H    CH2C6H59.69    2  N    NO2   N-CH3 H       H    C6H59.70    2  N    NO2   N-CH3 H       H    CH2C6H59.71    0  N    CN     N-CH3 H       H    i-C3H79.72    0  N    CN     N-CH3 H       H    CH39.73    0  N    CN     N-CH3 H       H    CH2CO2C2H59.74    0  N    CN     N-CH3 H       H    CH2C6H59.75    0  N    CN     N-CH3 H       H    C6H59.76     0    N    CN    N-CH3  H      H    CH2CH＝CH29.77     1    N    CN    N-CH3  H      H    C6H59.78     1    N    CN    N-CH3  H      H    CH2C6H59.79     2    N    CN    N-CH3  H      H    C6H59.80     2    N    CN    N-CH3  H      H    CH2C6H59.81     0    CH   NO2  N-CH3  H      H    i-C3H79.82     0    CH   NO2  N-CH3  H      H    CH39.83     0    CH   NO2  N-CH3  H      H    CH2CO2C2H59.84     0    CH   NO2  N-CH3  H      H    CH2C6H59.85     0    CH   NO2  N-CH3  H      H    C6H59.86     0    CH   NO2  N-CH3  H      H    CH2CH＝CH29.87     1    CH   NO2  N-CH3  H      H    C6H59.88     1    CH   NO2  N-CH3  H      H    CH2C6H59.89     2    CH   NO2  N-CH3  H      H    C6H59.90     2    CH   NO2  N-CH3  H      H    CH2C6H59.91     0    N    NO2  N-CH3  CH3   CH3 i-C3H79.92     0    N    NO2  N-CH3  CH3   CH3 CH39.93     0    N    NO2  N-CH3  CH3   CH3 CH2CO2C2H59.94     0    N    NO2  N-CH3  CH3   CH3 CH2C6H59.95     0    N    NO2  N-CH3  CH3   CH3 C6H59.96     0    N    NO2  N-CH3  CH3   CH3 CH2CH＝CH29.97     1    N    NO2  N-CH3  CH3   CH3 C6H59.98     1    N    NO2  N-CH3  CH3   CH3 CH2C6H59.99     2    N    NO2  N-CH3  CH3   CH3 C6H59.100    2    N    NO2  N-CH3  CH3   CH3 CH2C6H59.101    0    N    CN    N-CH3  CH3   CH3 i-C3H79.102    0    N    CN    N-CH3  CH3   CH3 CH39.103    0    N    CN    N-CH3  CH3   CH3 CH2CO2C2H59.104    0    N    CN    N-CH3  CH3   CH3 CH2C6H59.105    0    N    CN    N-CH3  CH3   CH3 C6H59.106    0    N    CN    N-CH3  CH3   CH3 CH2CH＝CH29.107    1    N    CN    N-CH3  CH3   CH3 C6H59.108    1    N    CN    N-CH3  CH3   CH3 CH2C6H59.109    2  N    CN     N-CH3 CH3    CH3  C6H59.110    2  N    CN     N-CH3 CH3    CH3  CH2C6H59.111    0  CH   NO2   N-CH3 CH3    CH3  i-C3H79.112    0  CH   NO2   N-CH3 CH3    CH3  CH39.113    0  CH   NO2   N-CH3 CH3    CH3  CH2CO2C2H59.114    0  CH   NO2   N-CH3 CH3    CH3  CH2C6H59.115    0  CH   NO2   N-CH3 CH3    CH3  C6H59.116    0  CH   NO2   N-CH3 CH3    CH3  CH2CH＝CH29.117    1  CH   NO2   N-CH3 CH3    CH3  C6H59.118    1  CH   NO2   N-CH3 CH3    CH3  CH2C6H59.119    2  CH   NO2   N-CH3 CH3    CH3  C6H59.120    2  CH   NO2   N-CH3 CH3    CH3  CH2C6H59.121    0  N    NO2   N-CH3 C2H5  CH3  i-C3H79.122    0  N    NO2   N-CH3 C2H5  CH3  CH39.123    0  N    NO2   N-CH3 C2H5  CH3  CH2CO2C2H59.124    0  N    NO2   N-CH3 C2H5  CH3  CH2C6H59.125    0  N    NO2   N-CH3 C2H5  CH3  C6H59.126    0  N    NO2   N-CH3 C2H5  CH3  CH2CH＝CH29.127    1  N    NO2   N-CH3 C2H5  CH3  C6H59.128    1  N    NO2   N-CH3 C2H5  CH3  CH2C6H59.129    2  N    NO2   N-CH3 C2H5  CH3  C6H59.130    2  N    NO2   N-CH3 C2H5  CH3  CH2C6H59.131    0  N    CN     N-CH3 C2H5  CH3  i-C3H79.132    0  N    CN     N-CH3 C2H5  CH3  CH39.133    0  N    CN     N-CH3 C2H5  CH3  CH2CO2C2H59.134    0  N    CN     N-CH3 C2H5  CH3  CH2C6H59.135    0  N    CN     N-CH3 C2H5  CH3  C6H59.136    0  N    CN     N-CH3 C2H5  CH3  CH2CH＝CH29.137    1  N    CN     N-CH3 C2H5  CH3  C6H59.138    1  N    CN     N-CH3 C2H5  CH3  CH2C6H59.139    2  N    CN     N-CH3 C2H5  CH3  C6H59.140    2  N    CN     N-CH3 C2H5  CH3  CH2C6H59.141    0  CH   NO2   N-CH3 C2H5  CH3  i-C3H79.142    0  CH  NO2   N-CH3  C2H5CH3  CH39.143    0  CH  NO2   N-CH3  C2H5CH3  CH2CO2C2H59.144    0  CH  NO2   N-CH3  C2H5CH3  CH2C6H59.145    0  CH  NO2   N-CH3  C2H5CH3  C6H59.146    0  CH  NO2   N-CH3  C2H5CH3  CH2CH＝CH29.147    1  CH  NO2   N-CH3  C2H5CH3  C6H59.148    1  CH  NO2   N-CH3  C2H5CH3  CH2C6H59.149    2  CH  NO2   N-CH3  C2H5CH3  C6H59.150    2  CH  NO2   N-CH3  C2H5CH3  CH2C6H59.151    0  N   NO2   N-CH3  H      CH3  i-C3H79.152    0  N   NO2   N-CH3  H      CH3  CH39.153    0  N   NO2   N-CH3  H      CH3  CH2CO2C2H59.154    0  N   NO2   N-CH3  H      CH3  CH2C6H59.155    0  N   NO2   N-CH3  H      CH3  C6H59.156    0  N   NO2   N-CH3  H      CH3  CH2CH＝CH29.157    1  N   NO2   N-CH3  H      CH3  C6H59.158    1  N   NO2   N-CH3  H      CH3  CH2C6H59.159    2  N   NO2   N-CH3  H      CH3  C6H59.160    2  N   NO2   N-CH3  H      CH3  CH2C6H59.161    0  N   CN     N-CH3  H      CH3  i-C3H79.162    0  N   CN     N-CH3  H      CH3  CH39.163    0  N   CN     N-CH3  H      CH3  CH2CO2C2H59.164    0  N   CN     N-CH3  H      CH3  CH2C6H59.165    0  N   CN     N-CH3  H      CH3  C6H59.166    0  N   CN     N-CH3  H      CH3  CH2CH＝CH29.167    1  N   CN     N-CH3  H      CH3  C6H59.168    1  N   CN     N-CH3  H      CH3  CH2C6H59.169    2  N   CN     N-CH3  H      CH3  C6H59.170    2  N   CN     N-CH3  H      CH3  CH2C6H59.171    0  CH  NO2   N-CH3  H      CH3  i-C3H79.172    0  CH  NO2   N-CH3  H      CH3  CH39.173    0  CH  NO2   N-CH3  H      CH3  CH2CO2C2H59.174    0  CH  NO2   N-CH3  H      CH3  CH2C6H59.175    0  CH   NO2  N-CH3  H       CH3 C6H59.176    0  CH   NO2  N-CH3  H       CH3 CH2CH＝CH29.177    1  CH   NO2  N-CH3  H       CH3 C6H59.178    1  CH   NO2  N-CH3  H       CH3 CH2C6H59.179    2  CH   NO2  N-CH3  H       CH3 C6H59.180    2  CH   NO2  N-CH3  H       CH3 CH2C6H59.181    0  N    NO2  CH2    CH3    H    i-C3H79.182    0  N    NO2  CH2    CH3    H    CH39.183    0  N    NO2  CH2    CH3    H    CH2CO2C2H59.184    0  N    NO2  CH2    CH3    H    CH2C6H59.185    0  N    NO2  CH2    CH3    H    C6H59.186    0  N    NO2  CH2    CH3    H    CH2CH＝CH29.187    1  N    NO2  CH2    CH3    H    C6H59.188    1  N    NO2  CH2    CH3    H    CH2C6H59.189    2  N    NO2  CH2    CH3    H    C6H59.190    2  N    NO2  CH2    CH3    H    CH2C6H59.191    0  N    CN    CH2    CH3    H    i-C3H79.192    0  N    CN    CH2    CH3    H    CH39.193    0  N    CN    CH2    CH3    H    CH2CO2C2H59.194    0  N    CN    CH2    CH3    H    CH2C6H59.195    0  N    CN    CH2    CH3    H    C6H59.196    0  N    CN    CH2    CH3    H    CH2CH＝CH29.197    1  N    CN    CH2    CH3    H    C6H59.198    1  N    CN    CH2    CH3    H    CH2C6H59.199    2  N    CN    CH2    CH3    H    C6H59.200    2  N    CN    CH2    CH3    H    CH2C6H59.201    0  CH   NO2  CH2    CH3    H    i-C3H79.202    0  CH   NO2  CH2    CH3    H    CH39.203    0  CH   NO2  CH2    CH3    H    CH2CO2C2H59.204    0  CH   NO2  CH2    CH3    H    CH2C6H59.205    0  CH   NO2  CH2    CH3    H    C6H59.206    0  CH   NO2  CH2    CH3    H    CH2CH＝CH29.207    1  CH   NO2  CH2    CH3    H    C6H59.208    1  CH    NO2   CH2    CH3      H    CH2C6H59.209    2  CH    NO2   CH2    CH3      H    C6H59.210    2  CH    NO2   CH2    CH3      H    CH2C6H59.211    0  N     NO2   CH2    C2H5    H    i-C3H79.212    0  N     NO2   CH2    C2H5    H    CH39.213    0  N     NO2   CH2    C2H5    H    CH2CO2C2H59.214    0  N     NO2   CH2    C2H5    H    CH2C6H59.215    0  N     NO2   CH2    C2H5    H    C6H59.216    0  N     NO2   CH2    C2H5    H    CH2CH＝CH29.217    1  N     NO2   CH2    C2H5    H    C6H59.218    1  N     NO2   CH2    C2H5    H    CH2C6H59.219    2  N     NO2   CH2    C2H5    H    C6H59.220    2  N     NO2   CH2    C2H5    H    CH2C6H59.221    0  N     CN     CH2    C2H5    H    i-C3H79.222    0  N     CN     CH2    C2H5    H    CH39.223    0  N     CN     CH2    C2H5    H    CH2CO2C2H59.224    0  N     CN     CH2    C2H5    H    CH2C6H59.225    0  N     CN     CH2    C2H5    H    C6H59.226    0  N     CN     CH2    C2H5    H    CH2CH＝CH29.227    1  N     CN     CH2    C2H5    H    C6H59.228    1  N     CN     CH2    C2H5    H    CH2C6H59.229    2  N     CN     CH2    C2H5    H    C6H59.230    2  N     CN     CH2    C2H5    H    CH2C6H59.231    0  CH    NO2   CH2    C2H5    H    i-C3H79.232    0  CH    NO2   CH2    C2H5    H    CH39.233    0  CH    NO2   CH2    C2H5    H    CH2CO2C2H59.234    0  CH    NO2   CH2    C2H5    H    CH2C6H59.235    0  CH    NO2   CH2    C2H5    H    C6H59.236    0  CH    NO2   CH2    C2H5    H    CH2CH＝CH29.237    1  CH    NO2   CH2    C2H5    H    C6H59.238    1  CH    NO2   CH2    C2H5    H    CH2C6H59.239    2  CH    NO2   CH2    C2H5    H    C6H59.240    2  CH    NO2   CH2    C2H5    H    CH2C6H59.241    0  N    NO2   CH2    H    H    i-C3H79.242    0  N    NO2   CH2    H    H    CH39.243    0  N    NO2   CH2    H    H    CH2CO2C2H59.244    0  N    NO2   CH2    H    H    CH2C6H59.245    0  N    NO2   CH2    H    H    C6H59.246    0  N    NO2   CH2    H    H    CH2CH＝CH29.247    1  N    NO2   CH2    H    H    C6H59.248    1  N    NO2   CH2    H    H    CH2C6H59.249    2  N    NO2   CH2    H    H    C6H59.250    2  N    NO2   CH2    H    H    CH2C6H59.251    0  N    CN     CH2    H    H    i-C3H79.252    0  N    CN     CH2    H    H    CH39.253    0  N    CN     CH2    H    H    CH2CO2C2H59.254    0  N    CN     CH2    H    H    CH2C6H59.255    0  N    CN     CH2    H    H    C6H59.256    0  N    CN     CH2    H    H    CH2CH＝CH29.257    1  N    CN     CH2    H    H    C6H59.258    1  N    CN     CH2    H    H    CH2C6H59.259    2  N    CN     CH2    H    H    C6H59.260    2  N    CN     CH2    H    H    CH2C6H59.261    0  CH   NO2   CH2    H    H    i-C3H79.262    0  CH   NO2   CH2    H    H    CH39.263    0  CH   NO2   CH2    H    H    CH2CO2C2H59.264    0  CH   NO2   CH2    H    H    CH2C6H59.265    0  CH   NO2   CH2    H    H    C6H59.266    0  CH   NO2   CH2    H    H    CH2CH＝CH29.267    1  CH   NO2   CH2    H    H    C6H59.268    1  CH   NO2   CH2    H    H    CH2C6H59.269    2  CH   NO2   CH2    H    H    C6H59.270    2  CH   NO2   CH2    H    H    CH2C6H5表10
Figure C9619874500981
化合物号     n   Y     R6          物理参数10.1         0  NO2  CH310.2         0  NO2  C2H510.3         0  NO2  n-C3H710.4         0  NO2  i-C3H710.5         0  NO2  n-C4H910.6         0  NO2  t-C4H910.7         0  NO2  环-C3H510.8         0  NO2  CH2C6H510.9         0  NO2  CH2C6H4-4-CH310.10        0  NO2  CH2C6H4-4-OCH310.11        0  NO2  CH2C6H4-4-Cl10.12        0  NO2  CH2C6H4-4-NO210.13        0  NO2  CH2-2-呋喃基10.14        0  NO2  CH2-2-噻吩基10.15        0  NO2  C6H510.16        0  NO2  C6H4-4-CH310.17        0  NO2  C6H4-4-OCH310.18        0  NO2  C6H4-4-Cl10.19        0  NO2  C6H4-4-NO210.20        0  NO2  CH2CH＝CH210.21        0  NO2  CH2C≡CH10.22        0  NO2  CH2CH＝CHC6H510.23        0  NO2  CH2C≡CC6H510.24        0  NO2  SCH310.25        0  NO2  SC2H510.26        0  NO2  S-n-C3H710.27    0  NO2  S-i-C3H710.28    0  NO2  S-n-C4H910.29    0  NO2  S-t-C4H910.30    0  NO2  S-环-C3H510.31    0  NO2  SCH2C6H510.32    0  NO2  SCH2C6H4-4-CH310.33    0  NO2  SCH2C6H4-4-OCH310.34    0  NO2  SCH2C6H4-4-Cl10.35    0  NO2  SCH2C6H4-4-NO210.36    0  NO2  SCH2-2-呋喃基10.37    0  NO2  SCH2-2-噻吩基10.38    0  NO2  SC6H510.39    0  NO2  SC6H4-4-CH310.40    0  NO2  SC6H4-4-OCH310.41    0  NO2  SC6H4-4-Cl10.42    0  NO2  SC6H4-4-NO210.43    0  NO2  SCH2CH＝CH210.44    0  NO2  SCH2C≡CH10.45    0  NO2  SCH2CH＝CHC6H510.46    0  NO2  SCH2C≡CC6H510.47    0  NO2
Figure C9619874500991
10.48    1  NO2  CH310.49    1  NO2  C2H510.50    1  NO2  n-C3H710.51    1  NO2  i-C3H710.52    1  NO2  n-C4H910.53    1  NO2  t-C4H910.54    1  NO2  环-C3H510.55    1  NO2  CH2C6H510.56    1  NO2  CH2C6H4-4-CH310.57    1  NO2  CH2C6H4-4-OCH310.58    1  NO2  CH2C6H4-4-Cl10.59    1  NO2  CH2C6H4-4-NO210.60    1  NO2  CH2-2-呋喃基10.61    1  NO2  CH2-2-噻吩基10.62    1  NO2  C6H510.63    1  NO2  C6H4-4-CH310.64    1  NO2  C6H4-4-OCH310.65    1  NO2  C6H4-4-Cl10.66    1  NO2  C6H4-4-NO210.67    1  NO2  CH2CH＝CH210.68    1  NO2  CH2C≡CH10.69    1  NO2  CH2CH＝CHC6H510.70    1  NO2  CH2C≡CC6H510.71    2  NO2  CH310.72    2  NO2  C2H510.73    2  NO2  n-C3H710.74    2  NO2  i-C3H710.75    2  NO2  n-C4H910.76    2  NO2  t-C4H910.77    2  NO2  环-C3H510.78    2  NO2  CH2C6H510.79    2  NO2  CH2C6H4-4-CH310.80    2  NO2  CH2C6H4-4-OCH310.81    2  NO2  CH2C6H4-4-Cl10.82    2  NO2  CH2C6H4-4-NO210.83    2  NO2  CH2-2-呋喃基10.84    2  NO2  CH2-2-噻吩基10.85    2  NO2  C6H510.86    2  NO2  C6H4-4-CH310.87    2  NO2  C6H4-4-OCH310.88    2  NO2  C6H4-4-Cl10.89    2  NO2  C6H4-4-NO210.90     2  NO2  CH2CH＝CH210.91     2  NO2  CH2C≡CH10.92     2  NO2  CH2CH＝CHC6H510.93     2  NO2  CH2C≡C6H510.94     0  NO2  CH2SCH310.95     0  NO2  CH2SC2H510.96     0  NO2  CH2S-n-C3H710.97     0  NO2  CH2S-i-C3H710.98     0  NO2  CH2S-n-C4H910.99     0  NO2  CH2S-t-C4H910.100    0  NO2  CH2S-环-C3H510.101    0  NO2  CH2SCH2C6H510.102    0  NO2  CH2SCH2C6H4-4-CH310.103    0  NO2  CH2SCH2C6H4-4-OCH310.104    0  NO2  CH2SCH2C6H4-4-Cl10.105    0  NO2  CH2SCH2C6H4-4-NO210.106    0  NO2  CH2SCH2-2-呋喃基10.107    0  NO2  CH2SCH2-2-噻吩基10.108    0  NO2  CH2SC6H510.109    0  NO2  CH2SC6H4-4-CH310.110    0  NO2  CH2SC6H4-4-OCH310.111    0  NO2  CH2SC6H4-4-Cl10.112    0  NO2  CH2SC6H4-4-NO210.113    0  NO2  CH2SCH2CH＝CH210.114    0  NO2  CH2SCH2C≡CH10.115    0  NO2  CH2SCH2CH＝CHC6H510.116    0  NO2  CH2SCH2C≡CC6H510.117    0  NO2
Figure C9619874501011
10.118    0  CN    CH310.119    0  CN    C2H510.120    0  CN    n-C3H710.121    0  CN    i-C3H710.122    0  CN    n-C4H910.123    0  CN    t-C4H910.124    0  CN    环-C3H510.125    0  CN    CH2C6H510.126    0  CN    CH2C6H4-4-CH310.127    0  CN    CH2C6H4-4-OCH310.128    0  CN    CH2C6H4-4-Cl10.129    0  CN    CH2C6H4-4-NO210.130    0  CN    CH2-2-呋喃基10.131    0  CN    CH2-2-噻吩基10.132    0  CN    C6H510.133    0  CN    C6H4-4-CH310.134    0  CN    C6H4-4-OCH310.135    0  CN    C6H4-4-Cl10.136    0  CN    C6H4-4-NO210.137    0  CN    CH2CH＝CH210.138    0  CN    CH2C≡CH10.139    0  CN    CH2CH＝CHC6H510.140    0  CN    CH2C≡CC6H510.141    0  CN    SCH310.142    0  CN    SC2H510.143    0  CN    S-n-C3H710.144    0  CN    S-i-C3H710.145    0  CN    S-n-C4H910.146    0  CN    S-t-C4H910.147    0  CN    S-环-C3H510.148    0  CN    SCH2C6H510.149    0  CN    SCH2C6H4-4-CH310.150    0  CN    SCH2C6H4-4-OCH310.151    0  CN    SCH2C6H4-4-Cl10.152    0  CN    SCH2C6H4-4-NO210.153    0  CN    SCH2-2-呋喃基10.154    0  CN    SCH2-2-噻吩基10.155    0  CN    SC6H510.156    0  CN    SC6H4-4-CH310.157    0  CN    SC6H4-4-OCH310.158    0  CN    SC6H4-4-Cl10.159    0  CN    SC6H4-4-NO210.160    0  CN    SCH2CH＝CH210.161    0  CN    SCH2C≡CH10.162    0  CN    SCH2CH＝CHC6H510.163    0  CN    SCH2C≡CC6H510.164    0  CN10.165    1  CN    CH310.166    1  CN    C2H510.167    1  CN    n-C3H710.168    1  CN    i-C3H710.169    1  CN    n-C4H910.170    1  CN    t-C4H910.171    1  CN    环-C3H510.172    1  CN    CH2C6H510.173    1  CN    CH2C6H4-4-CH310.174    1  CN    CH2C6H4-4-OCH310.175    1  CN    CH2C6H4-4-Cl10.176    1  CN    CH2C6H4-4-NO210.177    1  CN    CH2-2-呋喃基10.178    1  CN    CH2-2-噻吩基10.179    1  CN    C6H510.180    1  CN    C6H4-4-CH310.181    1  CN    C6H4-4-OCH310.182    1  CN    C6H4-4-Cl10.183    1  CN    C6H4-4-NO210.184    1  CN    CH2CH＝CH210.185    1  CN    CH2C≡CH10.186    1  CN    CH2CH＝CHC6H510.187    1  CN    CH2C≡CC6H510.188    2  CN    CH310.189    2  CN    C2H510.190    2  CN    n-C3H710.191    2  CN    i-C3H710.192    2  CN    n-C4H910.193    2  CN    t-C4H910.194    2  CN    环-C3H510.195    2  CN    CH2C6H510.196    2  CN    CH2C6H4-4-CH310.197    2  CN    CH2C6H4-4-OCH310.198    2  CN    CH2C6H4-4-Cl10.199    2  CN    CH2C6H4-4-NO210.200    2  CN    CH2-2-呋喃基10.201    2  CN    CH2-2-噻吩基10.202    2  CN    C6H510.203    2  CN    C6H4-4-CH310.204    2  CN    C6H4-4-OCH310.205    2  CN    C6H4-4-Cl10.206    2  CN    C6H4-4-NO210.207    2  CN    CH2CH＝CH210.208    2  CN    CH2C≡CH10.209    2  CN    CH2CH＝CHC6H510.210    2  CN    CH2C≡CC6H510.211    0  CN    CH2SCH310.212    0  CN    CH2SC2H510.213    0  CN    CH2S-n-CC3H710.214    0  CN    CH2S-i-C3H710.215    0  CN    CH2S-n-C4H910.216    0    CN    CH2S-t-C4H910.217    0    CN    CH2S-环-C3H510.218    0    CN    CH2SCH2C6H510.219    0    CN    CH2SCH2C6H4-4-CH310.220    0    CN    CH2SCH2C6H4-4-OCH310.221    0    CN    CH2SCH2C6H4-4-Cl10.222    0    CN    CH2SCH2C6H4-4-NO210.223    0    CN    CH2SCH2-2-呋喃基10.224    0    CN    CH2SCH2-2-噻吩基10.225    0    CN    CH2SC6H510.226    0    CN    CH2SC6H4-4-CH310.227    0    CN    CH2SC6H4-4-OCH310.228    0    CN    CH2SC6H4-4-Cl10.229    0    CN    CH2SC6H4-4-NO210.230    0    CN    CH2SCH2CH＝CH210.231    0    CN    CH2SCH2C≡CH10.232    0    CN    CH2SCH2CH＝CHC6H510.233    0    CN    CH2SCH2C≡CC6H510.234    0    CN表11化合物号             结构式            物理参数11.1           
Figure C9619874501061
 132-135°11.2           
Figure C9619874501062
 92-93°11.3           
Figure C9619874501063
11.4           
Figure C9619874501064
11.5            11.6           
Figure C9619874501066
11.7            11.8
Figure C9619874501071
11.9
Figure C9619874501072
11.1011.1111.12
Figure C9619874501075
11.13
Figure C9619874501076
11.14
Figure C9619874501077
表12
Figure C9619874501081
C物号   X    Y    Z    物理参数12.1    N    NO2 NH12.2    N    CN   NH12.3    CH   NO2 NH12.4    N    NO2 N-CH312.5    N    CN   N-CH312.6    CH   NO2 N-CH312.7    N    NO2 CH212.8    N    CN   CH212.9    CH   NO2 CH212.10   N    NO2 S12.11   N    CN   S12.12   CH   NO2 S表13化合物号    X    Y      Z     R1     R2 物理参数13.1        N    NO2 N-CH3 CH3     H13.2        N    CN   N-CH3 CH3     H13.3        CH   NO2 N-CH3 CH3     H13.4        N    NO2 N-CH3 C2H5   H13.5        N    CN   N-CH3 C2H5   H13.6        CH   NO2 N-CH3 C2H5   H13.7          NO2 N-CH3 H      H13.8     N    CN   N-CH3 H      H13.9     CH   NO2 N-CH3 H      H13.10    N    NO2 N-CH3 CH3   CH313.11    N    CN   N-CH3 CH3   CH313.12    CH   NO2 N-CH3 CH3   CH313.13    N    NO2 N-CH3 C2H5 CH313.14    N    CN   N-CH3 C2H5 CH313.15    CH   NO2 N-CH3 C2H5 CH313.16    N    NO2 N-CH3 H      CH313.17    N    CN   N-CH3 H      CH313.18    CH   NO2 N-CH3 H      CH313.19    N    NO2 CH2   CH3   H13.20    N    CN   CH2   CH3   H13.21    CH   NO2 CH2   CH3   H13.22    N    NO2 CH2   C2H5 H13.23    N    CN   CH2   C2H5 H13.24    CH   NO2 CH2   C2H5 H13.25    N    NO2 CH2   H      H13.26    N    CN   CH2   H      H13.27    CH   NO2 CH2   H      H

Claims (1)

1.一种制备式I化合物的方法
其中：
X是CH或N，
Y是NO2或CN，
Z是CHR3、O、NR3或S，
R1和R2可以各自独立地是H或者未取代或R4-取代的烷基，也可以合在一起是二或三元亚烷基桥或者是其中一元被选自NR5、O和S的杂元取代的二或三元亚烷基桥，
R3是H或者未取代或R4-取代的烷基，
R4是未取代或单、二或三取代的芳基或杂芳基，其中单、二或三取代的取代基选自卤素、NO2、CN、C1-C4烷基、C1-C4烷氧基、卤代-C1-C4烷基、卤代-C1-C4烷氧基，以及
R5是H或烷基，
该方法包括
a)将式II化合物与一种氯化剂反应，
Figure C9619874500022
其中X、Y、Z、R1和R2的定义如式I中的定义，
n是0、1或2，
R6是未取代或R8-取代的烷基、未取代或R8-取代的链烯基、未取代或R8-取代的炔基、环烷基、未取代或单、二或三取代的芳基、杂芳基、SR7、(亚烷基)SH或(亚烷基)SR7，其中单、二或三取代的取代基选自卤素、NO2、CN、C1-C4烷基、C1-C4烷氧基、卤代-C1-C4烷基、卤代-C1-C4烷氧基，
R7是未取代或R4-取代的烷基、未取代或R4-取代的链烯基、未取代或R4-取代的炔基、环烷基、未取代或单、二或三取代的芳基、杂芳基，或者一个式III的基团，
Figure C9619874500031
其中X、Y、Z、R1和R2如式II中的定义，其中单、二或三取代的取代基选自卤素、NO2、CN、C1-C4烷基、C1-C4烷氧基、卤代-C1-C4烷基、卤代-C1-C4烷氧基，并且
R8是未取代或单、二或三取代的芳基或杂芳基、-COOH、-COOM，或者-COO-C1-C8-烷基，其中M是碱金属，并且其中单、二或三取代的取代基选自卤素、NO2、CN、C1-C4烷基、C1-C4烷氧基、卤代-C1-C4烷基、卤代-C1-C4烷氧基，
或者
b1)先将式IV化合物，
Figure C9619874500032
以游离或盐的形式，
其中R6和n如式II中的定义，X1是一个离去基团，在或不在碱的存在下，与式V化合物反应，
Figure C9619874500033
其中R1、R2、X、Y和Z如式I中的定义，并且
b2)进一步将由此得到的式II化合物，经或者不经过中间产品的分离，与一种氯化剂反应。
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