Clarke F H, Jaggi H, Lovell R A
J Med Chem. 1978 Jul;21(7):600-6. doi: 10.1021/jm00205a003.
X-ray crystallographic data for 2,9-dimethyl-3'-hydroxy-5-phenyl-6,7-benzomorphan (I) as its p-bromobenzoyl ester are presented. The structure of I is compared with that of morphine, meperidine, alpha-allylprodine, methadone, and moramide as well as with a proposed structure of the enkephalins. A quantitative relationship is found between in vitro opiate receptor binding potency and in vivo analgesia for analgesics of diverse structure, including I. A new view of the analgetic pharmacophore is presented. Programs for the TI Programmable 59 calculator are described for conversion of X-ray crystallographic data to rectangular coordinates with reorientation of the molecule and for the calculation of torsion angles.
给出了2,9-二甲基-3'-羟基-5-苯基-6,7-苯并吗啡烷（I）的对溴苯甲酰酯的X射线晶体学数据。将I的结构与吗啡、哌替啶、α-烯丙基丙啶、美沙酮和吗酰胺的结构以及脑啡肽的一种推测结构进行了比较。发现包括I在内的多种结构的镇痛药的体外阿片受体结合效力与体内镇痛之间存在定量关系。提出了镇痛药效基团的新观点。描述了TI可编程59计算器的程序，用于将X射线晶体学数据转换为直角坐标并重新定向分子，以及用于计算扭转角。
