CAST/CNMR:: highly accurate 13C NMR chemical shift prediction system considering stereochemistry

被引：22

作者：

Satoh, H

Koshino, H

Uzawa, J

Nakata, T

机构：

[1] RIKEN, Wako, Saitama 3510198, Japan

[2] Natl Inst Informat, Chiyoda Ku, Tokyo 1018430, Japan

[3] JST, PRESTO, Kawaguchi, Saitama 3320012, Japan

来源：

TETRAHEDRON | 2003年 / 59卷 / 25期

关键词：

arisugacin F; 20-hydroxyecdysone; C-13 NMR assignments; natural products; database;

D O I：

10.1016/S0040-4020(03)00662-8

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Accurate, practical prediction of C-13 NMR chemical shifts has been achieved with a new system, CAST/CNMR, taking account of stereochemistry. The CAST/CNMR system has solved the critical problem of the accurate distinction of differences and similarities in stereochemical structures around a specific carbon, which has not yet been achieved by any other database-oriented system for prediction of C-13 NMR chemical shifts. CAST/CNMR uses a three-dimensional structural database together with a C-13 NMR spectral database. Absolute/relative configurational and conformational structural information are described by the CAST (CAnonical-representation of STereochemistry) coding method. This paper provides an overview of the CAST/CNMR system, and describes its application to two natural products as examples. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：4539 / 4547

页数：9

共 46 条

[21] Toward creation of a universal NMR database for the stereochemical assignment of acyclic compounds: The case of two contiguous propionate units [J].