有机化合物结构的唯一性表征方法研究──一个高选择性的拓扑指数

On Characterization of Organic Structures──A Highly Discriminating Molecular Topological Index

以扩展连接矩阵ＥＡ的幂级数函数为基础，建立了一个新的拓扑指数ＥＡＴＩ，该指数对１～２２个碳原子的所有３８０７４３４个烷烃异构体的指认并不出现简并，且能区分含杂原子的化合物，其唯一性良好。该指数可用于数据库中替代ＣＡＳ登录号进行结构的编码、管理及检索。

A new molecular topological index, EATI is proposed based on the extended adjacency matrix.It has a hitherto unheard of power of discrimination and can be applied to discriminate various kinds of organic compounds, such as structures containing heteroatoms,etc.Thus EATI might be possibly used as supplementary reference for CAS Registry Numbers for structure documentation.