新型肟醚拟除虫菊酯化合物杀粘虫活性3D-QSAR研究  

3D-QSAR study on insecticidal novel oxime-ether pyrethroids against mythimna separate

作　　者：柳爱平[1] 胡礼[1] 刘兴平[1] 裴晖[1] 陆爱军[2] 刘钊杰[3] 姚建仁[3] 

机构地区：[1]湖南化工研究院,湖南长沙410007 [2]中国科学院过程工程研究所,北京100080 [3]华中师范大学有机合成研究所,湖北武汉430079

出　　处：《计算机与应用化学》2005年第10期863-866,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(20372021)湖南省自然科学基金重点项目(01JJY100103JJY3018)

摘　　要：用比较分子力场分析(CoMFA)方法对50个自主设计并合成的新型芳基烷基肟醚化合物杀粘虫活性的定量构效关系进行了研究。所得模型交叉验证参数q2为0.598,非交叉验证相关系数r2为0.949,标准偏差SE=0.136,F=92.419,影响药效的立体场与静电场的贡献分别50.6%和49.4%。CoMFA等值线图表明化合物肟苯环对位取代基是影响其杀粘虫活性的主要因素,体积和电性增加有利于提高化合物的杀粘虫活性。该模型三维等值线图为该类化合物的结构改造提供了理论依据。The quantitative relationship between the structure of novel Oxime-ether pyrethroids and their insecticidal activity against Mythimna separate was studied by comparative molecular field analysis（ CoMFA）. The coefficient q^2 of cross validation and the relation coefficient r^2 of non-cross validation for the model established is 0. 598 and 0. 949,respectively, its F value is 92. 419 and the standard deviation is 0. 136. The contributions of steric and electrostatic fields to the activity are 50. 6% and 49.4% respectively. The contour maps of the model indicate that p-substituent on phenyl ring of oxime moiety of the compound is the main factor affecting the activity. The larger volume and stronger electricity p-substitueut has, the higher activity the compound will has. the model will give the basis on the structure modification.

关 键 词：新型肟醚化合物 杀粘虫活性 三维定量构效关系(3D—QSAR) 比较分子力场分析(CoMFA) 

分 类 号：O626[理学—有机化学]