摘要
采用比较分子场方法 ( Co MFA)对顺式氰基丙烯酸酯化合物进行了三维构效关系的研究 ,获得了具有较强预测能力的四点药效团模型 .距离空间图显示四点为苯环中心 (疏水中心 * )、羰基氧 ( O* * )和碳 ( C# )原子以及乙氧基的氧原子 ( O# # ) .原子间的距离为 :*— * * 0 .3 6 87nm,*— # 0 .3 6 56 nm,# #— * * 0 .3 950 nm,# #— # 0 .3 950 nm.
D QSAR studies of (Z) cyanoacrylate compounds are conducted by using Comparative Molecular Field Analysis(CoMFA). The pharmacophore model shows good predictive ability. The distance map shows that the four points are the phenyl center(hydrophobic center *,Carbonyl (O ** ) and (C #)atoms, and ethyloxy O ( ## ) atom. The distances between above atoms are as follows: *—** 0.368 7 nm,*—# 0.365 6 nm,##—**0.395 0 nm,##—# 0.3950 nm. In the paper the non uniqueness of pharmacophore is discussed.
基金
天津市教育委员会资助项目! (972 0 2 )
