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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 QSAR model with strong predictive ability was obtained by using the comparative molecular field analysis (CoMFA) to study the quantitative structure-activity relationship of 16 pyrimidine thiobenzoic acids. The results show that space effect is the main factor affecting the structure-activity relationship, and provide a useful guide for the design of novel pyrimidinyl benzoic acid herbicides to better explain the relationship between structure and activity.