Cai Xu, Zhou Xinbo, Zheng Zhibing, Zhong Wu, Li Song
Beijing Institute of Pharmacology and Toxicology, Beijing, 100850, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 20;66(Pt 11):o2868. doi: 10.1107/S1600536810041164.
In the title compound, C(21)H(26)F(3)NO(6) (+)·CF(3)COO(-)·CH(3)OH or S-MNTX·CF(3)COO(-)·CH(3)OH (MNTX = methyl-naltrexone), the conformation of the polycyclic backbone of the noroxy-morphone skeleton can be simplified in terms of the angles between the least-squares planes of these rings. The dihedral angle between the cyclohexene and piperidine rings is 84.5 (6)°, while the dihedral angles between the planes of cyclohexane ring and the benzene, cyclohexene and piperidine rings, respectively, are 85.8 (6),80.0 (7) and 10.3 (7)°. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds. The trifluoro-acetate F atoms are disordered in a 0.710 (14):0.710 (14) ratio. The absolute stereochemistry was inferred from the use of (4R,4aS,7aR,12bS)-3-(cyclo-propyl-meth-yl)-4a,9-dihy-droxy-2,3,4,4a,5,6-hexa-hydro-1H-4,12-meth-ano-benzofuro[3,2-e]isoquinolin-7(7aH)-one as one of the starting materials.
在标题化合物C(21)H(26)F(3)NO(6) (+)·CF(3)COO(-)·CH(3)OH或S-MNTX·CF(3)COO(-)·CH(3)OH（MNTX = 甲基纳曲酮）中，诺氧吗啡骨架的多环主链构象可根据这些环的最小二乘平面之间的夹角进行简化。环己烯环与哌啶环之间的二面角为84.5 (6)°，而环己烷环平面与苯环、环己烯环和哌啶环平面之间的二面角分别为85.8 (6)°、80.0 (7)°和10.3 (7)°。在晶体中，分子通过O-H⋯O氢键相连。三氟乙酸根的氟原子以0.710 (14):0.710 (14)的比例无序排列。绝对立体化学是根据使用(4R,4aS,7aR,12bS)-3-(环丙基甲基)-4a,9-二羟基-2,3,4,4a,5,6-六氢-1H-4,12-亚甲基苯并呋喃并[3,2-e]异喹啉-7(7aH)-酮作为起始原料之一推断出来的。
