Nonheuristic Computer Determination of Molecular Structure Based Upon Carbon-13 Nuclear Magnetic Resonance Data. Branched Alkanes
- 1 December 1973
- journal article
- Published by Proceedings of the National Academy of Sciences in Proceedings of the National Academy of Sciences
- Vol. 70 (12) , 3419-3422
- https://doi.org/10.1073/pnas.70.12.3419
Abstract
A computer-based system for elucidation of molecular structure is described for the branched alkanes, based upon 13 C 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 13 C chemical-shift additivity parameters are reliable, and shows promise for stereochemical elucidation.Keywords
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