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

Qian Li 1 email, Zhi-Hong Yao 2 email, Yan-Hong Shi 3 email, Xin Liu 1 email, Xin-Sheng Yao 1 email and Wen-Cai Ye 1,2,* email
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; in revised form: 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

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MDPI and ACS Style

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.

AMA Style

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(4):907-916.

Chicago/Turabian Style

Li, Qian; Yao, Zhi-Hong; Shi, Yan-Hong; Liu, Xin; Yao, Xin-Sheng; Ye, Wen-Cai. 2007. "Determination of the Three-dimensional Structure of Gynoside A in Solution using NMR and Molecular Modeling." Molecules 12, no. 4: 907-916.

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