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

The work describes a new computer method for structure elucidation using spectral databases and 13C 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 13C 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 13C 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.