论文部分内容阅读
利用ＣＮＤＯ／２（全略微分重叠半经验分子轨道法）和ＭＭＰＩ（适于含π体系计算的分子力学法）对喹诺酮类化合物Ｃ－２位构效关系进行了研究。结果表明：羧基与酮基的共平面性对生物活性有重要影响；羧基与酮基上氧和Ｎ１位氮上的电荷密度与生物活性有一致性关系。
The structure-activity relationship of quinolone C-2 was studied by using CNDO / 2 (fully differential semi-empirical semi-empirical molecular orbital) and MMPI (molecular mechanics suitable for π-containing calculations). The results showed that the co-planarity of carboxyl group and keto group had an important effect on the biological activity. The charge density and the biological activity of carboxyl and keto groups at the N1 and N1 positions were consistent.