Document Detail


Structure verification through computer-assisted spectral assignment of NMR spectra.
MedLine Citation:
PMID:  23208516     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The validation of a molecular organic structure on the basis of 1D and 2D HSQC, COSY and HMBC NMR spectra is proposed as an alternative to the methods that are mainly based on chemical shift prediction. The CCASA software was written for this purpose. It provides an updated and improved implementation of the preceding computer-assisted spectral assignment software. CCASA can be downloaded freely from http://www.univ-reims.fr/LSD/JmnSoft/CASA. Two bioactive natural products, a triterpene and a benzophenone, were selected from literature data as examples. The tentative matching between the structure and the NMR data interpretation of the triterpene unexpectedly leads to the hypothesis of an incorrect structure. The LSD software was used to find an alternative structure that improved the 2D NMR data interpretation and the carbon-13 chemical shift matching between experimental values and those produced by the nmrshiftdb2 prediction tool. The benzophenone example showed that signal assignment by means of chemical shift prediction can be replaced by elementary user-supplied chemical shift and multiplicity constraints. Copyright © 2012 John Wiley & Sons, Ltd.
Authors:
Bertrand Plainchont; Jean-Marc Nuzillard
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-12-4
Journal Detail:
Title:  Magnetic resonance in chemistry : MRC     Volume:  -     ISSN:  1097-458X     ISO Abbreviation:  Magn Reson Chem     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9882600     Medline TA:  Magn Reson Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 John Wiley & Sons, Ltd.
Affiliation:
Institut de Chimie Moléculaire de Reims, CNRS UMR 7312, Université de Reims-Champagne-Ardenne, BP 1039, 51687, Reims Cedex 2, France.
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