利用枸橼酸芬太尼的1H T1弥散曲线识别NQR参数

IF 1.8 3区化学 Q4 CHEMISTRY, PHYSICAL

Solid state nuclear magnetic resonance Pub Date : 2020-12-01 DOI:10.1016/j.ssnmr.2020.101697

Michael W. Malone , Michelle A. Espy , Sun He , Michael T. Janicke , Robert F. Williams

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引用次数: 1

摘要

我们报道了合成阿片类药物柠檬酸芬太尼(C28H36N2O8)在0和5 MHz之间的1H T1色散曲线。曲线中的结构可以用来估计材料的14N核四极共振(NQR)频率。密度泛函理论预测了几种柠檬酸芬太尼化合物的NQR参数。对苯胺氮的预测与T1观测数据的结构一致。为了帮助解释柠檬酸芬太尼的结果，还给出了炸药硝酸铵的T1分散曲线。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

The 1H T1 dispersion curve of fentanyl citrate to identify NQR parameters

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The 1H T1 dispersion curve of fentanyl citrate to identify NQR parameters

We report the ¹H $T_{1}$ dispersion curve between 0 and 5 MHz for the synthetic opioid fentanyl citrate (C₂₈H₃₆N₂O₈). The structures in the curve can be used to estimate the ¹⁴N nuclear quadrupole resonance (NQR) frequencies of the material. Density functional theory predictions of the NQR parameters of several fentanyl citrate compounds are also reported. The predictions for the aniline nitrogen are consistent with structures in the observed $T_{1}$ data. To help interpret the fentanyl citrate results the $T_{1}$ dispersion curve for the explosive ammonium nitrate is also presented.

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来源期刊

Solid state nuclear magnetic resonance 物理-光谱学

CiteScore

5.30

自引率

9.40%

发文量

审稿时长

72 days

期刊介绍： The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.