INTRODUCTION OF NOE DATA TO AN AUTOMATED STRUCTURE ELUCIDATION SYSTEM, CHEMICS - 3-DIMENSIONAL STRUCTURE ELUCIDATION USING THE DISTANCE GEOMETRY METHOD

An automated structure elucidation system for organic compounds, CHEMI CS has a function in which it generates chemical structures consistent with input data (molecular formula, NMR spectra etc.) in the form of a two-dimensional structure. Recently, with the development of a measu rement technique of 2D-NMR, it makes clear the assignment relation bet ween NMR signals and carbons and hydrogens which constitute the two-di mensional structure. This clear assignment relation made it possible n ot only to drastically reduce the number of the candidate structures g enerated by CHEMICS but also to utilize NOE data for building up three -dimensional candidates from two-dimensional ones. Thus, it became pos sible to know a rough conformation of the candidate structures in solu tion.