论文部分内容阅读
采用比较分子力场分析法(CoMFA)和比较分子相似性指数分析法(CoMSIA)对34个顺式新烟碱类衍生物的杀虫活性进行三维定量构效关系(3D-QSAR)研究.构建的CoMFA和CoMSIA模型的交叉验证系数rc2v分别为0.877和0.862,非交叉验证系数r2分别为0.970和0.961,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.
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on the insecticidal activity of 34 cis-neonicotinoid derivatives were performed by comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) The cross-validation coefficients rc2v of CoMFA and CoMSIA models are 0.877 and 0.862, respectively, and the non-cross-validation coefficients r2 are 0.970 and 0.961, respectively, indicating that the established 3D-QSAR model has good statistical correlation and predictive ability.A series of research results It is pointed out that the three-dimensional field, electrostatic field and hydrogen bond acceptor field are important parameters to describe the chemical structure and insecticidal activity of cis-neonicotinoid derivatives. It is not advisable to introduce larger substitutions in the 3,4-position of imidazoline ring The enhancement of the electronegativity of the imidazoline ring or the enhancement of the hydrogen bond acceptor characteristic of one nitro group of the nitro group is favorable for improving the insecticidal activity of the neosinocoumarine derivatives.