title: Structural identification of 4-benzyl-voglibose hydrochloride monohydrate using NMR and single-crystal X-ray diffraction methods.
abstract: The chemical structure studies on an important related substance of voglibose have been carried out using NMR spectroscopy and single crystal X-ray crystallography. For the structure identification study, hydrochloride monohydrate of this compound was isolated and purified. Its molecular structure was characterized and analyzed using 1D (1H NMR, 13C NMR, and DEPT) and 2D (1H,1H-COSY, HSQC, HMBC, TOCSY, and ROESY) NMR spectra. The signal crystal structure was detected by X-ray crystallography. All results indicated this related substance of voglibose was C17H27NO7·HCl·H2O, 5,6-dideoxy-4-benzyl-5-{[2-hydroxy-1-(hydroxymethyl)ethy]amino}-1-C-(hydroxymethyl)-D-epi-inositol hydrochloride monohydrate.
authors.affiliation: Key Laboratory of Drug Quality Control and Pharmacovigilance, China Pharmaceutical University, Ministry of Education, Nanjing 210009, China.
authors.forename: Fen-Fen
authors.initials: FF
authors.lastname: Zhang
authors.affiliation: Pharmaxyn Laboratories Ltd, Wuxi 214000, China.
authors.forename: Yu-Qin
authors.initials: YQ
authors.lastname: Zhao
authors.affiliation: Pharmaxyn Laboratories Ltd, Wuxi 214000, China.
authors.forename: Jian-Ping
authors.initials: JP
authors.lastname: Fan
authors.affiliation: Pharmaxyn Laboratories Ltd, Wuxi 214000, China.
authors.forename: Li-Gang
authors.initials: LG
authors.lastname: Liu
authors.affiliation: Pharmaxyn Laboratories Ltd, Wuxi 214000, China.
authors.forename: Rui-Wen
authors.initials: RW
authors.lastname: Li
authors.affiliation: Key Laboratory of Drug Quality Control and Pharmacovigilance, China Pharmaceutical University, Ministry of Education, Nanjing 210009, China; Pharmaceutical Research Institute, China Pharmaceutical University, Nanjing 210009, China. Electronic address: cpunmrswb@163.com.
authors.forename: Wen-Bin
authors.initials: WB
authors.lastname: Shen
authors.affiliation: Key Laboratory of Drug Quality Control and Pharmacovigilance, China Pharmaceutical University, Ministry of Education, Nanjing 210009, China. Electronic address: ayanju@163.com.
authors.forename: Ya
authors.initials: Y
authors.lastname: Ding
mesh_terms: D018360:Crystallography, X-Ray; D007294:Inositol / Q000031:analogs & derivatives* / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy
chemical_list: D007294:Inositol; C102817:voglibose
keywords: 4-Benzyl-voglibose; NMR; Structural identification; X-ray crystallography