Handling of Highly Symmetric Molecules for Chemical Structure Elucidation in a CAST/CNMR System

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Author(s)

    • KOICHI Shungo
    • Nanzan University, Department of Systems and Mathematical Science, Yamazato-cho 18, Showa-ku, Nagoya, Aichi 466-8673, Japan
    • KOSHINO Hiroyuki
    • RIKEN Center for Sustainable Resource Science, Hirosawa 2-1, Wako, Saitama 351-0198, Japan
    • SATOH Hiroko
    • The Research Organization of Information and Systems, Transdisciplinary Research Integration Center, Toranomon 4-3-13, Minato-ku, Tokyo 105-0001, Japan|University of Zurich, Department of Chemistry, Winterthurerstrasse 190, 8057 Zurich, Switzerland

Abstract

In chemical structure elucidation, symmetric structures sometimes need careful handling. In the course of the development of a system for NMR-based structure elucidation, we have developed a method for processing chemical structures with high symmetry by applying an efficient algorithm for graph inference. In the present letter, we describe the outline of the algorithm by taking bibenzyl as an example. The method has been implemented to CAST/CNMR, a system for NMR-based structure/chemical shift prediction.

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 14(6), 193-195, 2016

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130005122723
  • Text Lang
    ENG
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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