Horn A S, Post M L, Kennard O, Di Sanserverino R
J Pharm Pharmacol. 1975 Jan;27(1):13-7. doi: 10.1111/j.2042-7158.1975.tb09371.x.
The crystal and molecular structure of 2, 5-dimethoxy-4-ethyl-alpha-methyl-phenylethylamine (DOET) has been determined by X-ray crystallography and the conformation of the side chain has been examined theoretically by the use of a potential energy calculation. There is no indication in the solid state of any intra or inter-molecular hydrogen bonding. The isopropylamine side chain is staggered to the plane of the benzene ring. The alpha-methyl group is fully extended (antiplanar) whereas the amino group is orientated back towards the ring (synclinal). The potential energy calculations show the existence of 6 minima, one of which corresponds to the crystal position. The calculations also show that the energy differences between the various minima of the side chain are very small. The relationship of these data to the conformations of the hallucinogens, mescaline and 2, 4, 5,-trimethoxyamphetamine is discussed.
已通过X射线晶体学确定了2,5 - 二甲氧基 - 4 - 乙基 - α - 甲基 - 苯乙胺（DOET）的晶体和分子结构，并通过势能计算从理论上研究了侧链的构象。在固态中没有任何分子内或分子间氢键的迹象。异丙胺侧链与苯环平面呈交错排列。α - 甲基完全伸展（反平面），而氨基则朝向环的方向（顺错）。势能计算显示存在6个极小值，其中一个对应于晶体中的位置。计算还表明，侧链各个极小值之间的能量差异非常小。讨论了这些数据与致幻剂三甲氧苯乙胺和2,4,5 - 三甲氧基苯丙胺构象的关系。
