【摘要】 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更多还原

【Abstract】 Comparative molecular field analysis (CoMFA) was used to perform a quantitative structure retention relationship study on resolution of a series of fifty 5 arylhydantoins with the Pirkle type chiral stationary phase column. Satisfactory results were obtained after All Space Searching (ASS), with the leave one out cross validation correlation coefficient of CoMFA q 2=0.764 and conventional r 2=0.962. The model will be useful to speculate the combining mode between the chiral stationary phase and the analogues as well as to quantitatively prognosticate the resolution of other 5 arylhydanoin analogues on Pirkle type chiral stationary phases.更多还原