Analytical Chemistry and Spectroscopy
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
Considerable deviations in the values obtained are an inherent deficiency in the calculation of 13C NMR chemical shifts of the polyphenolic phlorotannins from brown algae when using increments for monosubstituted aromatic substances. In order to account for steric interactions within this class of compounds, special increments have been developed by the use of multiple linear regression with dummy variables. With these 13C NMR chemical shift increments, the occurrence of known and of hitherto unknown substitution patterns can be predicted.
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