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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 structure-activity relationship of 50 independently designed and synthesized novel aryl alkyl oxime ether compounds with respect to their activities on the armyworm were studied by comparative molecular force field analysis (CoMFA). The obtained model cross-validation parameter q2 was 0.598, the non-cross-validation correlation coefficient r2 was 0.949, the standard deviation SE was 0.136, F = 92.419. The contributions of the three-dimensional field and the electrostatic field affecting the efficacy were 50.6% and 49.4% respectively. The CoMFA contour shows that the para-position substituent of the compound oxime benzene ring is the main factor that affects its insecticidal activity. The increase of volume and electrical conductivity will help to improve the activity of the compound. The three-dimensional contour map of the model provides a theoretical basis for the structural transformation of these compounds.