Chin. J. Org. Chem. ›› 2000, Vol. 20 ›› Issue (6): 893-899. Previous Articles     Next Articles

光系统Ⅱ抑制剂: 顺式氰基丙烯酸酯化合物的 三维构效关系的电子结构研究

刘小兰;杨霞;孙建华;周卫红;缪方明   

  1. 天津师范大学化学与生命科学学院
  • 发布日期:2000-12-25

Studies of 3D-QSAR and electronic structures of photosystem Ⅱ inhibitors: (Z)-cyanoacrylate compounds

Liu Xiaolan;Yang Xia;Sun Jianhua;Zhou Weihong;Miao Fangming   

  • Published:2000-12-25

3D-QSAR studies were conducted to 39(Z)-cyanoacrylate compounds by using Comparative Molecular Field Analysis (CoMFA) with five active conformations from distance Comparisons method of (Z)-cyanoacrylate compounds as templates. Th pharmacophore model showed good predictive ability. In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.

Key words: INHIBITOR, PROPENOIC ACID ESTER, STRUCTURE ACTIVITY RELATIONSHIP, ELECTRONIC STRUCTURE

CLC Number: