13C-NMR化学シフト精密予測システムCAST/CNMRの開発

越野 広雪; 佐藤 寛子; 中田 忠

doi:10.11545/ciqs.tokusi.0.J21.0

24th Symposium on Chemical Information and Computer Sciences

DOI https://doi.org/10.11545/ciqs.tokusi.0.J21.0

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, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Oral Session

CAST/CNMR: accurate 13C-NMR chemical shift prediction system

*Hiroyuki Koshino, Hiroko Satoh, Tadashi Nakata

Author information

Keywords: CAST, CAST/CNMR, stereochemistry, chemical shift prediction, NMR database

CONFERENCE PROCEEDINGS FREE ACCESS

Pages J21

Details

Abstract

We have developed a new computer system CAST/CNMR for accurate13C-NMR chemical shift prediction with considering stereochemical information by using of CAST coding method. CAST is a new canonical coding method for representation of 3D structures. Conformational CAST and configurational CAST are available in CAST/CNMR system, together with CANOST which is a coding method for planar structures. Ring-size information is also available in the system. Most of 13C-NMR chemical shift values are predicted with high accuracy by considering configurational information and solvent effects. Applications of CAST/CNMR to diastereomeric sesterterpenoids are also presented.

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