嘧啶硫苯甲酸类的三维构效关系研究  

3D QSAR on Pyrimidinylthiobenzoic Acids

作　　者：李爱秀[1] 王瑾玲[1] 苏华庆[1] 孙命[1] 郁铭[1] 缪方明[1] 

机构地区：[1]天津师范大学晶体化学研究所,天津300074

出　　处：《计算机与应用化学》2000年第1期27-28,共2页Computers and Applied Chemistry

基　　金：天津市教委资助

摘　　要：利用比较分子场分析 (CoMFA)对 1 6个嘧啶硫苯甲酸类化合物进行了三维定量构效关系研究 ,得到了具有较强预测能力的QSAR模型。研究结果表明空间效应是影响构效关系的主要因素 ,为更好地解释结构与活性的关系 ,设计新型嘧啶苯甲酸类除草剂提供了有益的指导。A series of the pyrimidinyl benzoic acids exhibiting herbicidal activity were investigated using Comparative Molecular Field Analysis (CoMFA) method and a reasonable model with considerable predictive ability was obtained. The result of 3D-QSAR indicated that the variation in activity among the 16 title compounds was dominated mainly by differences in steric effect but the electrostatic effect was also quite importantly.

关 键 词：嘧啶硫苯甲酸类 比较分子场分析 除草剂 活性 

分 类 号：TQ457.2[化学工程—农药化工] TQ450.11