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一种2-苯基氨基取代咪唑啉酮的互变异构

he tautomeric isomers of 2-phenylamino-imidazolinone

中文摘要英文摘要

为了研究5-(丁烯内酯-3-亚乙基)-2-取代苯基氨基咪唑啉酮类化合物的结构-活性关系,本文以化合物5-(丁烯内酯-3-亚乙基)-2-邻甲基苯基氨基咪唑啉酮为对象,通过量子化学计算并与晶体X-射线衍射结果进行比较确定了在晶体中化合物的双键为E-式构型,杂环核心结构为2-氨基-1H-咪唑啉-4(5H)-酮,而在溶液中化合物的双键仍为E-式构型,杂环核心结构为2-氨基-1H-咪唑啉-4(5H)-酮、2-氨基-1H-咪唑啉-5(4H)-酮和2-亚氨基咪唑酮三种互变异构体的动力学平衡中。

In order to study the quantitative structure-activity relationship (QSAR) of 5-(butenolide-3-ethylidene)-2-aminoimidazolinone derivatives, 5-(butenolide-3-ethylidene)-2- othro-methylphenylaminoimidazolinone was choosed, and determined the double bond as E-configuration and 2-amino-1H-imidazolin-4(5H)-one as the core heterocyclic structure in the crystal state. However, E-configuration was kept unchanged, three tautomeric isomers of 2-amino-1H-imidazolin-4(5H)-one, 2-amino-1H-imidazolin-5(4H)-one and 2-imino imidazoline in the core heterocyclic structure were coexisted in a dynamic equilibrium in the solution.

张莉、王明安、汤博、孔令青

化学晶体学

有机化学2-苯基氨基咪唑啉酮互变异构理论计算

Organic Chemistry2-phenylaminoimidazolinonetautomerismquantum calculation

张莉,王明安,汤博,孔令青.一种2-苯基氨基取代咪唑啉酮的互变异构[EB/OL].(2015-02-17)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/201502-222.点此复制

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