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A Study on Stereochemical Database of Organic Compounds by Restructuring the Terminology of Stereochemistry

通过重构立体化学术语构建有机化合物立体化学数据库研究

基本信息

批准号：
18300033
负责人：
FUJITA Shinsaku
金额：
$ 3.87万
依托单位：
Kyoto Institute of Technology
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2006
资助国家：
日本
起止时间：
2006 至 2007
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-18300033/
关键词：
organic stereochemistry mathematical chemistry database search stereoisomer

项目摘要

The target of this project is to study a database system for stereochemistry on the basis of the USCI (unit subduced cycle index) approach, which has been developed by us (S.Fujita, "Symmetry and Combinatorial Enumeration in Chemistry", Springer-Verlag, 1991). To do this task, we have restructureed the present terminology of stereochemistry, where we (1) reconstructed the theory of stereochemistry on a mathematical basis, (2) developed novel representations which are familiar to organic chemists, and (3) manipulated them by computer after creating new algorithms.As for Item (1), we have developed new concepts "RS-stereoisomers" and "stereoisograms" so as to bring out a final solution for avoding the confusion between prochirality and prostereogenicity.As for Item (2), we have developed a new concept "mandala", which provides the USCI approach with a diagrammatical approach. Thereby, the USCI approach which was originally formulated mathematically has obtained an alternative intuitive formulation.As for Item (3), we have developed "the proligand method" as a new method for enumerating stereoisomers. This method has been applied to the enumeration of monosubstituted alkanes, where three algorithms have been implemented in order to conduct computation by means of the Maple and Mathematica programming languages. The results have been further applied to a long-standing problem (during about 130 years after Cayley and van't Hoff), i.e., the enumeration of alkanes as stereoisomers. The problem has been solved by means of two methods based on the proligand method.

本项目的目标是在我们开发的USCI（单位扣除循环指数）方法的基础上研究立体化学数据库系统（S.Fujita，“Symmetry and Combinatorial Enumeration in Chemistry”，Springer-Verlag，1991）。为了完成这项任务，我们对现有的立体化学术语进行了重组，其中（1）在数学基础上重建了立体化学理论，（2）开发了有机化学家熟悉的新表示法，（3）在创建新算法后通过计算机对其进行操作。对于第（1）项，我们提出了“RS-立体异构体”和“立体等值线”的新概念，从而为避免前手性和前立体性之间的混淆提供了最终解决方案。至于第（2）项，我们提出了“曼荼罗”的新概念，其为USCI方法提供了图解方法。对于第（3）项，我们发展了“前配体法”，作为一种新的立体异构体计数方法。该方法已被应用于单取代烷烃的枚举，其中三个算法已被实现，以便通过Maple和Mathematica编程语言进行计算。这些结果被进一步应用于一个长期存在的问题（在凯莱和范特霍夫之后的大约130年），即，作为立体异构体的烷烃的列举。在前配体方法的基础上，提出了两种方法来解决这一问题。

项目成果

期刊论文数量（0）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Complete Settlement of Long-Standing Confusion on the Term "Prochirality" in Stereochemistry. Proposal of Pro-RS-Stereogenicity and Integrated Treatment with Prochirality

立体化学中术语“前手性”的长期困惑得到彻底解决。

DOI：
发表时间：
2006
期刊：
Tetrahedron 62
影响因子：
0
作者：
Y. Ogawa;I. Fujishiro;Y. Suzuki;Y. Takeshima;Shinsaku Fujita;Shinsaku Fujita
通讯作者：
Shinsaku Fujita

Sphericities of Double Cosets, Double Coset Representations, and Fujita's Proligand Method for Combinatorial Enumeration of Stereoisomers

双陪集的球度、双陪集表示以及用于立体异构体组合计数的 Fujita Proligand 方法

DOI：
发表时间：
期刊：
J. Math. Chem. (印刷中)
影响因子：
0
作者：
三坂孝志;大林茂;藤代一成;竹島由里子;他2名;Shinsaku Fujita;Shinsaku Fujita
通讯作者：
Shinsaku Fujita

Alkanes as Stereoisomers. Enumeration by the Combination of Two Dichotomies for Three-Dimensional Trees

烷烃为立体异构体。

DOI：
发表时间：
2007
期刊：
MATCH Commun. Math. Comput. Chem. 57
影响因子：
0
作者：
T.Yamagata;H.Shibata;T.Hayase;A.Shirai;Y.Takeshima;I.Fujishiro;Shinsaku Fujita
通讯作者：
Shinsaku Fujita

Sphericities of Cycles. What Polya's Theorem is Deficient in for Stereoisomer Enumeration

循环的球形度。