Linked Life Data

19475540

Source:http://linkedlifedata.com/resource/pubmed/id/19475540

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
9
pubmed:dateCreated
2009-8-11
pubmed:abstractText
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.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1097-458X
pubmed:author
pubmed:copyrightInfo
Copyright (c) 2009 John Wiley & Sons, Ltd.
pubmed:issnType
Electronic
pubmed:volume
47
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
720-6
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
(13)C-NMR spectra of santalol derivatives: a comparison of DFT-based calculations and database-oriented prediction techniques.
pubmed:affiliation
Department of Clinical Pharmacy and Diagnostics, Center of Pharmacy, University of Vienna, A-1090, Austria. Iris.Stappen@univie.ac.at
pubmed:publicationType
Journal Article