Application of Expert System CISOC-SES to the Structure Elucidation of Complex Natural Products

Abstract

This paper demonstrates the application of a newly developed computer-assisted structure elucidation system, CISOC-SES, to the structure, determination of complex natural products. Discussed is the structure elucidation of four natural products, including one new compound, with up to 50 non-hydrogen atoms principally from their 2D NMR spectral data. The effectiveness of the novel approaches that exploit the direct and long-range distance constraints is analyzed in detail. The results show that the efficiency of structure elucidation can be substantially improved with the help of the system so that a manageable number of candidate structures, with the correct structure always included, can be obtained in a supportable period of CPU time.