Abstract
A computer-based system for elucidation of molecular structure is described for the branched alkanes, based upon 13C nuclear magnetic resonance data. All possible structures of a given carbon content are exhaustively generated in a DENDRAL-like manner, and scored according to the fit of their predicted spectral characteristics to those of the “unknown” alkane. The technique may be generalized to any class of organic compounds for which 13C chemical-shift additivity parameters are reliable, and shows promise for stereochemical elucidation.
Keywords: stereochemistry
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Selected References
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