title: Determination of the three-dimensional structure of Gynoside A in solution using NMR and molecular modeling.
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.
authors.affiliation: Department of Phytochemistry, China Pharmaceutical University, Nanjing 210009, PR China. kathylqnmr@hotmail.com
authors.forename: Qian
authors.initials: Q
authors.lastname: Li
authors.forename: Zhi-Hong
authors.initials: ZH
authors.lastname: Yao
authors.forename: Yan-Hong
authors.initials: YH
authors.lastname: Shi
authors.forename: Xin-Sheng
authors.initials: XS
authors.lastname: Yao
authors.forename: Wen-Cai
authors.initials: WC
authors.lastname: Ye
authors.forename: Xin
authors.initials: X
authors.lastname: Liu
mesh_terms: D002621:Chemistry / Q000379:methods; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D029774:Gynostemma / Q000378:metabolism; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D010936:Plant Extracts / Q000737:chemistry; D018515:Plant Leaves / Q000378:metabolism; D011522:Protons; D011725:Pyridines / Q000737:chemistry; D012503:Saponins / Q000737:chemistry*
chemical_list: D010936:Plant Extracts; D011522:Protons; D011725:Pyridines; D012503:Saponins; C488654:gynoside A; C023666:pyridine; D004121:Dimethyl Sulfoxide