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Structure Determination of a New Chromone Glycoside by 2D INADEQUATE NMR and Molecular Modeling

✍ Scribed by Zheng Li; Du Li; Noel L. Owen; Zongkang Len; Zhengzhong Cao; Yijun Yi

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 474 KB
Volume: 34
Category: Article
ISSN: 0749-1581
DOI: 10.1002/(sici)1097-458x(199607)34:7<512::aid-omr912>3.0.co;2-8

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✦ Synopsis

The structure of a new chromone glycoside isolated from smilax glabru, named smiglanin [3,5,7trihydroxychromone 3-O-a-~-rhamnopyranoside] (C15H1609), was determined using NMR techniques. The carbon skeleton of the molecule was established mainly by the 2D INADEQUATE method coupled with a computerized spectral analysis. Complete 'H and "C resonance assignments were made based on the INADEQUATE and other 1D and 2D NMR techniques, including long-range HETCOR and indirect detection HMBC. The vicinal proton-proton coupling constants, together with proton-proton distance constraints derived from the NOESY experiment, were incorporated as molecular modeling parameters to give the energetically most favorable conformation.

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