CAST/CNMR: highly accurate 13C NMR chemical shift prediction system considering stereochemistry
2003; Elsevier BV; Volume: 59; Issue: 25 Linguagem: Inglês
10.1016/s0040-4020(03)00662-8
ISSN1464-5416
AutoresHiroko Satoh, Hiroyuki Koshino, Jun Uzawa, Tadashi Nakata,
Tópico(s)Computational Drug Discovery Methods
ResumoAccurate, practical prediction of 13C 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 13C NMR chemical shifts. CAST/CNMR uses a three-dimensional structural database together with a 13C 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.
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