摘要
基于原子的核外价电子数、成键电子数、原子直接键连的成σ键的氢原子数目和最高主量子数,定义了一种 原子点价公式,构建了分子连接性指数,研究了取代苯甲醇对黑曲霉幼虫抑制活性,取代苯酚对小鼠肝细胞色素P-450 转化为P-420活性与分子连接性指数的相关性.结果表明,二阶项和三阶项分子连接性指数具有良好的结构选择性和 活性相关性.
On the valence electron, the main quantum number of the outermost shell orbital in atom, bonding electron number and bonded hydrogen atomic number, new molecular topological index is developed for research on activity for substituted benzoic alcohols and substituted phenols in this paper. With this, the linear relationship between activity for substituted benzyl alcohols or substituted phenols and the molecular topological index is obtained. It is concluded that the indexes near good structure selectivity and creature activity. It can be extended to predict the activity of other substituted phenols and other substituted benzyl alcohols.
出处
《西南民族大学学报（自然科学版）》
CAS
2005年第2期180-182,共3页
Journal of Southwest Minzu University(Natural Science Edition)
基金
乐山师范学院科研项目.
关键词
分子拓扑指数
生物活性
取代苯甲醇
取代酚
相关性
molecular topoiogical index
creature activity
substitute benzoic alcohol
substituted phenol
correlativity
