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Magnetic resonance and mass spectrometric characterization and conformational analysis of α,α-bis(4-fluorophenyl)-β-methyl-1H-imidazole-1-ethanol
Spectroscopy Letters ( IF 1.7 ) Pub Date : 2020-11-11 , DOI: 10.1080/00387010.2020.1843497
Elizabeth L. Diaz 1 , Alexander A. Marchione 1 , Jill E. Boyle 1 , Anthony Foris 2
Affiliation  

Abstract

A complete multinuclear magnetic resonance characterization of α,α-bis(4-fluorophenyl)-β-methyl-1H-imidazole-1-ethanol (a representative carbinoloimidazole topical anti-inflammatory agent) is presented, the first such assignment of a compound with diastereotopic fluorophenyl rings. The relative orientation of the 4-fluorophenyl rings was probed experimentally by 1H nuclear Overhauser effect spectroscopy experiments; these confirm the results of a density functional theory based optimization of the structure, in which the phenyl rings are oriented to avoid coplanarity. High resolution time-of-flight mass spectrometry confirmed the structure of the molecule.



中文翻译:

α,α-双(4-氟苯基)-β-甲基-1H-咪唑-1-乙醇的磁共振和质谱表征及构象分析

摘要

给出了α,α-双(4-氟苯基)-β-甲基-1H-咪唑-1-乙醇(代表性的羧甲基咪唑外用抗炎剂)的完整多核磁共振表征,该化合物的第一个这样的定义是非对映体氟苯基环。通过1 H核Overhauser效应光谱实验对4-氟苯基环的相对取向进行了实验研究;这些证实了基于密度泛函理论的结构优化结果,其中苯环的取向避免了共面性。高分辨率飞行时间质谱法证实了分子的结构。

更新日期:2020-11-11
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