Computer-assisted structure elucidation of organic compounds III: Automatic fragment generation from13C-NMR spectra

Abstract

The interpretation of carbon-NMR spectra is mainly based on the comparison with suitable reference data taken from literature. The whole information contents of13C-NMR spectra cannot be utilized by manual interpretation. Therefore a network of interactive computer programs has been developed, which simulates the strategy of the spectroscopist in generating structural fragments from the spectral data. The most important knowledge source for this process is a carbon-NMR data base containing some 17,500 spectra. Structural fragments are generated automatically from this data file and assembled by a model builder to complete chemical structures using constraints derived from the spectral data. A comparison of the experimental carbon-NMR spectrum with the estimated ones allows the generation of a sorted hitlist.