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Determination of the Three-dimensional Structure of Gynoside A in Solution using NMR and Molecular Modeling
Department of Phytochemistry, China Pharmaceutical University, Nanjing 210009, P. R. China
nstitute of Traditional Chinese Medicine and Natural Products, Jinan University, Guangzhou 510632, P. R. China
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
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.
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.
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.