(13)C-NMR spectra of santalol derivatives : a comparison of DFT-based calculations and database-oriented prediction techniques
Copyright (c) 2009 John Wiley & Sons, Ltd.
| Publié dans: | Magnetic resonance in chemistry : MRC. - 1985. - 47(2009), 9 vom: 30. Sept., Seite 720-6 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2009
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| Accès à la collection: | Magnetic resonance in chemistry : MRC |
| Sujets: | Journal Article Carbon Isotopes Drugs, Chinese Herbal Polycyclic Sesquiterpenes Sesquiterpenes santalol 1DGG9VW8SA |
| Résumé: | Copyright (c) 2009 John Wiley & Sons, Ltd. A systematic investigation of a series of santalol and epi-santalol derivatives by means of ab initio and density functional theory (DFT) calculations together with database-oriented prediction methods leads to a configurational reassignment within this compound class. The DFT calculations as well as the HOSE-code and neural network-based predictions allow deriving a general rule set for unambiguous assignment within this compound class. The methyl group in position 2' serves as an indication for the configuration at this stereocenter allowing easy differentiation between santalol derivatives and their diastereomers belonging to the epi-santalol series |
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| Description: | Date Completed 16.11.2009 Date Revised 10.12.2019 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |
| DOI: | 10.1002/mrc.2452 |