Stereoisomer generation in computer-enhanced structure elucidation.
Stereoisomer generation in computer-enhanced structure elucidation.
复制标题
计算机增强结构解析中的立体异构体生成。
DOI：
10.1021/ci00016a003
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Munk,ME
中科院分区：
文献类型：
--
作者：
Razinger,M;Balasubramanian,K;Perdih,M;Munk,ME
立体异构现象的存在可能与称为立构中心的结构特征的存在有关。在这种关系的基础上，已经开发出能够生成给定结构异构体的所有立体异构体的计算机软件。程序的输入是规范连接表。在初始步骤中，结构中存在的立体中心被识别并表征为真立体中心或准立体中心。在存在n个不同的真实立体中心的情况下，结构生成是微不足道的，并导致2”立体异构体，每个立体异构体都可以由奇偶校验向量表示。在存在拓扑对称性的情况下，立体异构体的数量可能小于2”；即，一些2”奇偶校验向量对应于等效配置。描述了用于确定2”奇偶校验向量集合之间的等价性的算法。程序输出包括每个有效立体异构体的奇偶校验向量以及它们之间的关系，即对映体或非对映体。给出了将立体异构体的奇偶校验向量表示为三维表示的简单过程。
The existence of stereoisomerism can be related to the presence of structural features referred to as stereocenters. On the basis of this relationship, computer software capable of generating all stereoisomers of a given constitutional isomer has been developed. Input to the program is a canonical connection table. In an initial step the stereocenters present in the structure are identified and characterized either as true-stereocenters or para-stereocenters. In the presence of n different true-stereocenters, structure generation is trivial and leads to 2” stereoisomers, each of which can be represented by a parity vector. In the presence of topological symmetry, the number of stereoisomers may beless than 2"; ie, some of the 2” parity vectors correspond to equivalent configurations. An algorithm for determining equivalences among the set of 2” parity vectors is described. Programoutput includes the parity vector of each valid stereoisomer and the relationships between them, ie, enantiomeric or diastereomeric. A simple procedure for representing the parity vector of the stereoisomer as a three-dimensional representation is given.