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首页> 外文期刊>International journal of computational biology and drug design >An ab initio study on 3,4-methylenedioxymethamphetamine, MDMA (ecstasy) and its derivatives
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An ab initio study on 3,4-methylenedioxymethamphetamine, MDMA (ecstasy) and its derivatives

机译：从头开始研究3,4-亚甲基二氧基甲基苯丙胺，摇头丸（摇头丸）及其衍生物

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Computational studies have been carried out at DFT-B3LYP/ 6-31+G* and PW91P86/6-31+G* levels of theory on the structural and spectroscopic properties of 3,4-methylenedioxymethamphetamine (MDMA) and its derivatives. Nuclear quadrupole coupling constants (NQCCs) of 14N and 17O and chemical shift of 13C and 'H have been calculated. There is a good correlation between the calculated chemical shifts of 13C and 'H and experimental data. Our results showed that 14N and 17O NQCCs are quite sensitive to substitute-induced structural charge. In these compounds, a correlation has been observed between the parameters characteristic biological activity (LD50, IC50) and nuclear quadruple resonance (NQR) parameters. We also report a computational study for the 14N and 17O nuclear magnetic resonance (NMR) tensors in ecstasy and its derivatives. To our knowledge, no sufficient ab initio study has been carried out on MDMA and its derivatives.
机译：已经在DFT-B3LYP / 6-31 + G *和PW91P86 / 6-31 + G *的水平上对3,4-亚甲基二氧基甲基苯丙胺（MDMA）及其衍生物的结构和光谱性质进行了计算研究。已计算出14N和17O的核四极偶合常数（NQCC）以及13C和'H的化学位移。计算出的13C和'H的化学位移与实验数据之间具有良好的相关性。我们的结果表明，14N和17O NQCC对替代物诱导的结构电荷非常敏感。在这些化合物中，已观察到生物学活性特征参数（LD50，IC50）与核四重共振（NQR）参数之间存在相关性。我们还报告了摇头丸及其衍生物中14N和17O核磁共振（NMR）张量的计算研究。据我们所知，尚未对MDMA及其衍生物进行足够的从头开始研究。

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