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Polymorphism in the Anti-inflammatory Drug Flunixin and Its Relationship with Clonixin

机译:抗炎药氟胺中的多态性及其与克隆语的关系

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Crystallization of the nonsteroidal anti-inflammatory drug (NSAID) flunixin in acetone and in acetone-hexane produced two conformational polymorphs, as predicted by hydrogen-bond propensity analyses, which are similar to three of the polymorphs of the related NSAID clonixin. The two polymorphs of flunixin display an intramolecular hydrogen bond between the amine N-H and the carbonyl oxygen of the carboxylic group. However, the intermolecular hydrogen-bond pattern of Form I (crystallized from acetone) is characterized by the acid-pyridine heterosynthon, while Form II (from acetone-hexane) displays the acid-acid homosynthon. Form I of flunixin is similar to form I of clonixin, while form II of flunixin is related to forms III and IV of clonixin. Hirshfeld surface maps were used to show the differences in the interactions present in the two flunixin polymorphs and the similarities with the polymorphs of the related compound clonixin. Energy framework calculations corroborate the similarity between Form I of flunixin and clonixin and indicate that Form II of flunixin is more closely related to Form IV of clonixin than to Form III.
机译:丙酮和丙酮 - 己烷中的非甾体抗炎药(NSAID)氟胺的结晶产生了两种构象多晶型物,如氢键键分析所预测的,其类似于相关NSAID克隆蛋白的三种多晶型物。氟胺的两种多晶型物在胺N-H和羧基的羰基氧之间显示分子内氢键。然而,形式I(从丙酮结晶的形式的分子氢键模式的特征在于酸 - 吡啶异质酸,而形式II(来自丙酮 - 己烷)显示酸性酸性酸性。 Flunixin的形式I类似于Clonixin的形式I,而Flunixin的形式II与克隆蛋白的形式III和IV有关。 HIRSHFELD表面图用于展示两种氟胺多晶型物中存在的相互作用的差异以及与相关复合克隆蛋白的多晶型物的相似性。能量框架计算证实了弗村和克隆蛋白的形式I之间的相似性,并表明Flunixin的形式II与克隆蛋白的形式尤为密切相关,而不是形成III。

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