价分子连接性用于构效关系的研究

• 作 者: 李栋 相秉仁
• 出 处: 国外医学.药学分册
• 发表日期: 1979年03期
• 关键词: 构效关系 分子连接性 杂原子 氢原子 药物分子 价电子 醚类 醇类 生物活性 伯胺

最近,分子连接性的概念已发展用于处理杂原子分子方面,从而为各种具有生物活性的分子提供研究其构效关系的机会。从其显著相关性表明,分子连接性对药物分子构效关系的研究是十分有力的工具。δ~v为原子连接性项,简单规定为z~v—h_i,其中Z~v是价电子数,h_i是所连氢原子数。醇类、醚类、伯胺类和吡啶的δ~v值分别为5、6、3和5。杂原子的δ~v值示于表Ⅰ。

Recently, the concept of molecular connectivity has been developed to deal with heteroatom molecules, thus providing opportunities for various biologically active molecules to study their structure-activity relationship. From its significant correlation shows that molecular connectivity studies on the structure-activity relationship of drug molecules is a very powerful tool. δ ~ v is the atomic connectivity, simply defined as z ~ v-h_i, where Z ~ v is the number of valence electrons, h_i is the number of connected hydrogen atoms. The δ-v values ​​for alcohols, ethers, primary amines and pyridine are 5, 6, 3 and 5, respectively. The δ-v values ​​of the heteroatoms are shown in Table I.