Evaluation of structure detemination of natural products by using 13C NMR chemical shifts and study of structural revision

2018 Fiscal Year Final Research Report

• Project/Area Number: 16K07724
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Bioorganic chemistry
• Research Institution: Institute of Physical and Chemical Research
• Principal Investigator: Koshino Hiroyuki 国立研究開発法人理化学研究所, 環境資源科学研究センター, ユニットリーダー (50321758)
• Research Collaborator: Satoh Hiroko ; Koichi Shungo ; Takahashi Shunya
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: 構造訂正 / 天然有機化合物 / NMR / 立体化学 / テルペノイド / フェノール / 構造解析

Outline of Final Research Achievements

The CAST/CNMR system is composed of two functions for prediction of 13C NMR chemical shift values from a query of chemical structure of organic compound and elucidation of chemical structures from a query of 13C NMR data. We have used the CAST/CNMR system to find and correct wrong NMR assignments and chemical structures for database of the system. Even authorized journals sometimes contain wrong NMR signal assignments and incorrect characterization of chemical structure. We have found incorrect data when developing the database and revised some natural products by using the CAST/CNMR system.

Free Research Field

構造解析

Academic Significance and Societal Importance of the Research Achievements

構造解析の論文は、関連する化合物の構造解析に参照され、その間違いは負の連鎖を引き起こす可能性があるが、構造やNMRデータの間違いを見いだせる事は天然物化学などに置いて重要である