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

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.