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 。
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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第11期1769-1774,共6页
Acta Chimica Sinica
基金
国家自然科学基金 (No.2 0 1 730 50 )
