13C NMR化学シフトに基づく部分構造推定システムの開発

有坂 昌樹; 越野 広雪; 小市 俊悟; 岩田 覚; 宇野 毅明; 佐藤 寛子

doi:10.11545/ciqs.2005.0.JP02.0

28th Symposium on Chemical Information and Computer Sciences, Osaka

DOI https://doi.org/10.11545/ciqs.2005.0.JP02.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Graduate School of Pharmaceutical Sciences, Osaka University, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

The development of a system for partial-structure elucidation using 13C NMR chemical shift data

*Masaki Arisaka, Hiroyuki Koshino, Shungo Koichi, Satoru Iwata, Takeaki Uno, Hiroko Satoh

Author information

Keywords: structure elucidation, 13C NMR chemical shift, stereochemistry, CAST/CNMR, natural organic compounds

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP02

Details

Abstract

We have developed a system that elucidates candidate partial structures in a project of computer-aided structural elucidation for practical analyses of complicated structures. The system makes elucidation of candidate partial structures with stereochemistry from inputted 13C NMR chemical shift values. The partial structures can be used in constructing whole candidate structures that are inputted to a CAST/CNMR system, which predicts 13C NMR chemical shifts with high accuracy by considering stereochemistry. This paper outlines the concept, algorithms, and the first applications to terpenoids.

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