Weintraub H J, Nichols D E, Makriyannis A, Fesik S W
J Med Chem. 1980 Mar;23(3):339-41. doi: 10.1021/jm00177a030.
Theoretical conformational energy calculations were carried out for the (+) and (-) isomers of the hallucinogen 1-(2,5-dimethoxy-4-methylphenyl)-2-aminopropane (DOM, STP). Energies were also calculated for two analogues of DOM, 1-amino-1-(2,5-dimethoxy-4-methylbenzyl)cyclopropane and 1-(2,5-dimethoxy-4-methylphenyl)-2-methyl-2-aminopropane. This method utilized classical, empirical potential-energy functions. A previously proposed active conformational region was studied. Compounds could be ranked in order of potency based on relative conformational energies in this region. Measurement of 13C spin--lattice relaxation times (T1) for the two alpha, alpha-disubstituted DOM analogues confirmed theoretical predictions of very restricted conformational freedom for the dimethyl compound but more flexibility for the cyclopropane analogue.
对致幻剂1-(2,5-二甲氧基-4-甲基苯基)-2-氨基丙烷（DOM，STP）的(+)和(-)异构体进行了理论构象能量计算。还对DOM的两种类似物1-氨基-1-(2,5-二甲氧基-4-甲基苄基)环丙烷和1-(2,5-二甲氧基-4-甲基苯基)-2-甲基-2-氨基丙烷进行了能量计算。该方法采用经典的经验势能函数。对先前提出的活性构象区域进行了研究。根据该区域内的相对构象能量，化合物可以按效力顺序排列。对两种α,α-二取代的DOM类似物的13C自旋-晶格弛豫时间（T1）的测量证实了理论预测，即二甲基化合物的构象自由度非常受限，而环丙烷类似物的构象灵活性更大。
