CAST/CNMR: highly accurate C NMR chemical shift prediction system considering stereochemistry |
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Authors: | Hiroko Satoh Hiroyuki Koshino Jun UzawaTadashi Nakata |
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Institution: | a RIKEN (The Institute of Physical and Chemical Research), 2-1 Hirosawa, Wako, Saitama 351-0198, Japan b National Institute of Informatics, 2-1-2 Hitotsubashi, Chiyoda-ku, Tokyo 101-8430, Japan c PRESTO, Japan Science and Technology Corporation (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan |
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Abstract: | Accurate, 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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Keywords: | arisugacin F 20-hydroxyecdysone 13C NMR assignments natural products database |
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