title: [Spectroscopic studies of aripiprazole].
abstract: The ultraviolet spectrum (UV), infrared spectrum (IR), nuclear magnetic resonance (NMR) and mass spectrum (MS) of aripiprazole, a new antipsychotic drug, were reported and interpreted. The structure of aripiprazole in solution was studied according to the UV spectra detected in solution with different pH values. The vibrations of functional groups of this compound in IR and the isotopic ion peaks in MS were discussed. Moreover, the 2D-NMR techniques, including 1H-1H correlation spectroscopy (1H-1H cosy), heteronuclear single-quantum coherence (HSQC), and heteronuclear multiple-bond correlation (HMBC), were used to deduce the structure of this compound. All the 1H NMR and 13C NMR signals were assigned. Especially, the ten different methylenes in this structure were analyzed according to the chemical shifts, coupling constants and correlations in 2D-NMR spectrum. By all these spectral techniques, the structure of aripiprazole was identified.
authors.affiliation: Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, Shanghai 201203, China. jfli@mail.shcnc.ac.cn
authors.forename: Jian-feng
authors.initials: JF
authors.lastname: Li
authors.forename: Ai-xiang
authors.initials: AX
authors.lastname: Liu
authors.forename: Guang-xin
authors.initials: GX
authors.lastname: Xia
authors.forename: Yi-feng
authors.initials: YF
authors.lastname: Nian
authors.forename: Jing-shan
authors.initials: JS
authors.lastname: Shen
mesh_terms: D000068180:Aripiprazole; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D013058:Mass Spectrometry / Q000379:methods*; D015394:Molecular Structure; D010879:Piperazines / Q000032:analysis*; D015363:Quinolones / Q000032:analysis*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013056:Spectrophotometry, Ultraviolet / Q000379:methods*
chemical_list: D010879:Piperazines; D015363:Quinolones; D000068180:Aripiprazole