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Molecules 2007, 12(4), 907-916; doi:10.3390/12040907
Article

Determination of the Three-dimensional Structure of Gynoside A in Solution using NMR and Molecular Modeling

1
,
2
,
3
,
1
,
1
 and
1,2,*
1 Department of Phytochemistry, China Pharmaceutical University, Nanjing 210009, P. R. China 2 nstitute of Traditional Chinese Medicine and Natural Products, Jinan University, Guangzhou 510632, P. R. China 3 Department of Analytical Chemistry, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, CAS, Shanghai 201203, P. R. China
* Author to whom correspondence should be addressed.
Received: 23 March 2007 / Revised: 5 April 2007 / Accepted: 18 April 2007 / Published: 30 April 2007
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Abstract

The three-dimensional structure of Gynoside A, an ocotillone-type triterpenoid glycoside isolated from Gynostemma pentaphyllum, was determined in pyridine-d5 and DMSO-d6 solution through constrained molecular modeling using constraints derived from proton NMR spectra. The calculation yielded well-defined global minima. Except for some quantitative details the overall structure of Gynoside A in pyridine-d5 shared many common features with that in DMSO-d6. The structure in pyridine-d5 had lower energies than that in DMSO-d6 solution.
Keywords: NMR; Gynoside A; triterpenoid glycoside; molecular modeling NMR; Gynoside A; triterpenoid glycoside; molecular modeling
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Li, Q.; Yao, Z.-H.; Shi, Y.-H.; Liu, X.; Yao, X.-S.; Ye, W.-C. Determination of the Three-dimensional Structure of Gynoside A in Solution using NMR and Molecular Modeling. Molecules 2007, 12, 907-916.

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