文档介绍：2010 年第 68 卷化学学报 Vol. 68, 2010
第 7 期, 595~602 ACTA CHIMICA SINICA No. 7, 595~602
·研究论文·
顺式新烟碱类衍生物的三维定量构效关系研究
段红霞* 梁德胜杨新玲
(中国农业大学理学院北京 100193)
摘要 FA)SIA)对 34 个顺式新烟碱类衍生物的杀虫
2
活性进行三维定量构效关系(3D-QSAR)研究. FA SIA 模型的交叉验证系数 rcv 分别为和 ,
非交叉验证系数 r2 分别为和 , 表明建立的 3D-QSAR 模型具有较好的统计相关性和预测能力. 一系列的研
究结果指出: 立体场、静电场和氢键受体场是描述顺式新烟碱类衍生物的化学结构与杀虫活性关系的重要参数; 在咪
唑啉环的 3, 4 位不宜引入较大的取代基, 提高咪唑啉环的电负性或增强硝基一个端氧的氢键受体特征有利于提高顺式
新烟碱类衍生物的杀虫活性.
关键词顺式新烟碱类衍生物; 烟碱乙酰胆碱受体; 三维定量构效关系; 比较分子力场分析; 比较分子相似性指数分
析
3D Quantitative Structure-Property Relationship Study on
cis-Neonicotinoid Derivatives
Duan, Hongxia* Liang, Desheng Yang, Xinling
(College of Science, China Agricultural University, Beijing 100193)
parative molecular field analysis (CoMFA) parative molecular similarity indices
analysis (CoMSIA) were firstly employed to develop 3D-QSAR model on insecticidal activity of 34
cis-neonicotinoid derivatives. The predictive capability was validated to be good by correlation coefficient of
2 2
cross-validation rcv with and , and non cross-validation value r with and for
CoMFA SIA models, respectively. The obtained results propose that the steric effect, electrostatic
effect and hydrogen receptor effect are essential parameters characterized the structure-activity relationship
of cis-neonicotinoid derivatives. Large su