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Effective consideration of ring structures in CAST/CNMR for highly accurate C NMR chemical shift prediction |
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| Authors: | Hiroko Satoh Hiroyuki Koshino Takeaki Uno Satoru Iwata |
| Institution: | a National Institute of Informatics, 2-1-2 Hitotsubashi, Chiyoda-ku, Tokyo 101-8430, Japan b RIKEN (The Institute of Physical and Chemical Research), 2-1 Hirosawa, Wako, Saitama 351-0198, Japan c Graduate School of Information Science and Technology, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan d Faculty of Science, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo162-8601, Japan |
| Abstract: | A new function that effectively takes into account ring structural environments achieves extensive highly accurate prediction of 13C NMR chemical shift in the CAST/CNMR system. The approach adapts a fast and flexible ring perception algorithm and a new CAST coding method for the ring information. 13C NMR chemical shift prediction is performed for complicated polycyclic natural products and their synthetic intermediates as the demonstration, which shows the reliability of the function in extending the scope of the practically accurate 13C NMR prediction for wide range of organic compounds. |
| Keywords: | 13C NMR chemical shift prediction A ring structure effect Natural products Database |
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