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Stereochemical substructure codes for 13C spectral analysis |
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| Authors: | N A B Gray James G Nourse Christopher W Crandell Dennis H Smith Carl Djerassi |
| Abstract: | 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 13C NMR spectra are described, using natural products as examples. The utility of the codes for the detection of erroneous spectral assignment is illustrated. |
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