N-硝基-N,N＇-二苯基脲的合成、除草活性及QSAR研究  

Synthesis, Herbicidal Activity and Quantitative Structure-activity Relationships of N-Nitro-N,N'-diphenyl Urea Derivatives

作　　者：许洪涛[1] 申晓霞[1] 曹丹[1] 陈长水[1] 

机构地区：[1]华中农业大学化学系,武汉430070

出　　处：《农药》2008年第8期563-565,共3页Agrochemicals

基　　金：国家自然科学基金资助项目(39770845)

摘　　要：采用"一锅法"设计合成了12个新的N-硝基-2,4,6-三氯苯基脲类化合物,并通过核磁共振氢波谱、红外光谱和元素分析对所有化合物的结构进行了表征。在系统测定化合物对苋菜除草活性的IC50值的基础上,采用CoMFA方法对其定量构效关系进行了研究。三维定量构效关系研究表明:对于脲桥右侧苯环取代基的改造,宜在3位引入一些体积较小的电负性基团,而在4位上应该引入体积较大的电正性取代基,有利于化合物除草活性的提高。Twelve novel compounds of N-nitro-N-（2,4,6-trichiorophenyl） urea were designed and synthesized. And the structures of obtained compounds were identified by ^1H NMR, infra-red spectrum and elementary analysis. The CoMFA method was adopted to study the quantitative structure-activity relationships based on the data of ICs0 which were obtained by biological activity testing in which the amaranth was used as biologic target. The results of 3D-QSAR analysis suggests that the herbicidal activity of the compounds became higher when the smaller capacity electronegatire functional group was introduced to the 3-position of the benzene substituent on the right of urea-bridge while the larger capacity electropositive functional group should bein the 4-position.

关 键 词：N-硝基-N-(2 4 6-三氯苯基)脲 除草活性 定量构效关系 CoMFA 

分 类 号：TQ457.2[化学工程—农药化工]