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用比较分子场分析法 (CoMFA)研究了 5 芳基乙内酰脲类化合物定量结构 -保留关系 .本研究从构象搜索所得的低能结构出发构建化合物分子的构象 ,并进行了全空间搜索 .得到了较好的模型 (CoMFA的交叉验证回归系数q2 为 0 .764 ,模型的线性回归系数r2 为 0 .962 ) .这些方程不仅有助于推测被识别剂和识别剂之间的结合方式 ,还可以定量地预测结构相近的类似物的拆分可能性 ,为设计合成新的识别剂和被识别剂都提供了一定的理论依据
The structure-retention relationships of 5-arylhydantoin compounds were investigated by comparative molecular field analysis (CoMFA) .In this study, the conformations of the compounds were constructed from the low-energy structures obtained from the conformational search and the full-space search was performed. The better model (CoMFA cross-validation regression coefficient q2 is 0.764 and the model’s linear regression coefficient r2 is 0.962) These equations not only help to infer the association between the recognition agent and the recognition agent, but also It can quantitatively predict the possibility of splitting analogues with similar structures and provide some theoretical basis for designing and synthesizing new recognizers and identificants