Application of the automated structure elucidation system ( CHEMICS ) to the chemistry of natural products

نویسندگان

  • Kimito Funatsu
  • Shin-ichi Sasaki
چکیده

Principles o f the automated structure elucidation system for organic compounds (CHEMICS) and i t s applications t o natural product chemistry are described. I t i s made clear t h a t CHEMICS i s a t the practical level in structure elucidation of natural products through the introduction of 2D-NMR data processing and specific partial structure elucidation functions t o the system. The CHEMICS system, developed by the authors, is a computer-assisted structure elucidation system for organic compounds, which depends on the way of structure generation method; that is, the most probable structure is generated by the automated analysis of data (also for instance, chemical spectra) of an unknown using empirical and theoretical rules.') The principle of the system is that all possible structures, which are known to exist or which might exist on chemical grounds, are listed in a computer. The number of the structures in a particular case is then narrowed down by successively entering information from spectroscopic measurements. CHEMICS is designed to store all the substructures (called 'components') necessary for building any likely structures. At present, CHEMICS contains 630 components for the structure elucidation of organic compounds consisting of C, H, 0, N, S and halogen atoms (Table 1). The set of components has been devised so that it is possible to construct any structures by selecting appropriate components from the complete set. To store such a set of components in a computer is synonymous with storing all the complete structures which could be present. Candidate Stereoisomeric Structure(s) Table 1. Component set for structure elucidation of organic compounds containing C,H,O,N,S, and halogens.

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تاریخ انتشار 2004