Recent Advances in the Automated Structure Elucidation System, CHEMICS. Utilization of Two-Dimensional NMR Spectral Information and Development of Peripheral Functions for Examination of Candidates

Abstract

A program for applying two-dimensional NMR spectroscopic data from 1H−13C COSY (one-bond C−H correlations)/1H−1H COSY (three bond H−H correlations) and 2D-INADEQUATE (one-bond C-C correlations) experiments has been developed and introduced into CHEMICS. The main concepts employed in this study consists of making a more accurate assignment of 13C and 1H chemical shifts to carbons and hydrogens in the sample structure at the data analysis step in CHEMICS followed by the generation of more probable structures as candidates using 13C−13C and 1H−1H coupling information. The detailed algorithm are described. In addition, current configuration of CHEMICS including peripheral functions for examination of candidates by mass and 13C-NMR spectral prediction and the brief overview are described.