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Structure elucidation methodology for disaccharides based on carbon-13 nuclear magnetic resonance spectrum simulation.

Molecular mechanics techniques are used to derive structural parameters that allow carbon-13 nuclear magnetic resonance spectra of disaccharides to be modeled. On the basis of a collection of 40 disaccharide spectra, four linear models are derived that allow complete spectra to be simulated. On the basis of these 40 compounds, the average difference between simulated and observed chemical shifts is +/- 0.45 ppm. The majority of structural parameters used are based on interatomic distances computed from modeled three-dimensional atomic coordinates. Found particularly useful in modeling the disaccharide spectra are the effects of oxygen electron lone pairs and encodings of the structural environments of hydrogens alpha to the carbon whose chemical shift is being predicted. The computed models are examined, and their predictive ability is assessed. The potential application of the methodology to the structure elucidation of disaccharides is demonstrated.