期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1973
卷号：70
期号：12
页码：3419-3422
DOI：10.1073/pnas.70.12.3419
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：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.
