title: (13)C-NMR spectra of santalol derivatives: a comparison of DFT-based calculations and database-oriented prediction techniques.
abstract: 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.
authors.affiliation: Department of Clinical Pharmacy and Diagnostics, Center of Pharmacy, University of Vienna, A-1090, Austria. Iris.Stappen@univie.ac.at
authors.forename: Iris
authors.initials: I
authors.lastname: Stappen
authors.forename: Gerhard
authors.initials: G
authors.lastname: Buchbauer
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Robien
authors.forename: Peter
authors.initials: P
authors.lastname: Wolschann
mesh_terms: D002247:Carbon Isotopes; D004365:Drugs, Chinese Herbal; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D008968:Molecular Conformation; D000081223:Polycyclic Sesquiterpenes; D012717:Sesquiterpenes / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D002247:Carbon Isotopes; D004365:Drugs, Chinese Herbal; D000081223:Polycyclic Sesquiterpenes; D012717:Sesquiterpenes; C043206:santalol