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苯环己哌啶及其刚性金刚烷基类似物的几何结构和构象过程:变温核磁共振、X射线晶体学和分子力学研究。

Geometries and conformational processes in phencyclidine and a rigid adamantyl analogue: variable-temperature NMR, X-ray crystallographic, and molecular mechanics studies.

作者信息

Eaton T A, Houk K N, Watkins S F, Fronczek F R

出版信息

J Med Chem. 1983 Apr;26(4):479-86. doi: 10.1021/jm00358a005.

DOI:10.1021/jm00358a005
PMID:6834381
Abstract

The barriers to rotation of the aryl groups of m-nitrophenyladamantylpiperidine and m-nitrophenylcyclohexylpiperidine have been studied by variable-temperature NMR spectroscopy. NMR spectra of the free bases and salts of phenyladamantylpiperidine and phenylcyclohexylpiperidine (phencyclidine) and an X-ray crystal structure of the adamantane derivative verify the preferred conformations of these molecules in solution and the solid state. Force-field calculations provide additional information on the energetics of conformational processes in these molecules.

摘要

通过变温核磁共振光谱研究了间硝基苯基金刚烷基哌啶和间硝基苯基环己基哌啶芳基基团的旋转障碍。苯基金刚烷基哌啶和苯基环己基哌啶(苯环己哌啶)的游离碱和盐的核磁共振光谱以及金刚烷衍生物的X射线晶体结构验证了这些分子在溶液和固态中的优选构象。力场计算提供了关于这些分子构象过程能量学的更多信息。

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