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Stereochemical substructure codes for 13 C spectral analysis
Author(s) -
Gray N. A. B.,
Nourse James G.,
Crandell Christopher W.,
Smith Dennis H.,
Djerassi Carl
Publication year - 1981
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270150412
Subject(s) - substructure , spectral analysis , encoding (memory) , spectral line , computer science , physics , engineering , artificial intelligence , structural engineering , quantum mechanics , spectroscopy
Computer programs for encoding canonical representations of stereochemical substructural environments are presented. Applications of these substructure codes in the study of relationships between molecular structure and chemical shifts observed in 13 C NMR spectra are described, using natural products as examples. The utility of the codes for the detection of erroneous spectral assignment is illustrated.