Synthesis and Crystal Structure of 7α-[(R)-1-Hydroxyl-1-methyl-3-(thien-2-yl)- propyl]-6,14-endoethanotetrahydrothebaine

作     者：刘河 刘春河 吴波 陈兰福 仲伯华 

作者机构：No. 7 Department Beijing Institute of Pharmacology and Toxicology Beijing 100850 China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2005年第24卷第9期

页      面：1021-1024页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：The project was supported by the NNSFC (No. 30271492) 

主　　题：thebaine crystal structure grignard reaction 

摘      要：The crystal structure of 7α-[（R）-1-hydroxyl-1-methyl-3-（thien-2-yl）propyl]-6,14-endoethanotetrahydrothebaine （C29H37NO4S, Mr=495.66） has been determined by single-crystal X-ray diffraction analysis. The crystal belongs orthorhombic, space group P212121 with α=10.063（4）, b=12.571（5）, c=19.626（8）A°, V=2482.9（17）A°^3, Z=4, Dc=1.326 g/cm^3,μ=0.167 mm^-1, F（000）=1064, the final R=0.0537 and wR=0.0888. The C（7） substituent is l-hy-droxyl-1-methyl-3-（thienyl-2-）propyl group adopting R-configuration. The N-methyl group is located at the equatorial position as expected. The crystal structure shows the presence of intra- molecular hydrogen bonds, O（1）-H（1）…O（2）.