【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。更多还原

【Abstract】 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.更多还原