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Structure validation in computer-supported structure elucidation: 13C NMR shift predictions for steroids

✍ Scribed by Júlio S.L.T. Militão; Vicente P. Emerenciano; Marcelo J.P. Ferreira; Daniel Cabrol-Bass; Michel Rouillard

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
535 KB
Volume
67
Category
Article
ISSN
0169-7439

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## Abstract A procedure for developing ^13^C NMR chemical shift additivity rules for all 136 polymethoxyxanthones and all 136 polyacetoxyxanthones, based on multiple linear regression analysis, is reported. The influence of steric interactions between the substituents on the chemical shifts of the