Computer Aided Method for Chemical Structure Elucidation Using Spectral Databases and ¹³C NMR Correlation Tables

Abstract

The work describes a new computer method for structure elucidation using spectral databases and 13 C NMR correlation tables. Databases provide retrieval of compounds with spectra closest to the query, whereas correlation tables find application on the three steps: derivation of structural fragments consistent with the experimental 13 C NMR spectrum, generation of structures with a molecular formula and a set of derived fragments, and ranking of generated structures by the similarity of their predicted 13 C NMR spectra to the experimental one. As it is shown in the examples of both test and real problems, the approach provides revelation of large structural fragments and generation of a small number of candidate structures.