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首页> 外文期刊>Crystal growth & design >A spectroscopic and diffractometric study of polymorphism in ethyl 3-{3-[((2 R)-3-{[2-(2,3-dihydro-1 H -inden-2-yl)-1,1-dimethylethyl]amino}-2- hydroxypropyl)oxy]-4,5-difluorophenyl}propanoate hydrochloride
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A spectroscopic and diffractometric study of polymorphism in ethyl 3-{3-[((2 R)-3-{[2-(2,3-dihydro-1 H -inden-2-yl)-1,1-dimethylethyl]amino}-2- hydroxypropyl)oxy]-4,5-difluorophenyl}propanoate hydrochloride

机译：3- {3-[（（（2 R）-3-）[2-（2,3-dihydro-1 H -inden-2-yl）-1,1-二甲基乙基]乙基]中多态性的光谱和衍射分析氨基} -2-羟丙基）氧基] -4,5-二氟苯基}丙酸酯盐酸盐

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摘要

Two polymorphic forms of ethyl 3-{3-[((2R)-3-{[2-(2,3-dihydro-1H-inden-2- yl)-1,1-dimethylethyl]amino}-2-hydroxypropyl)oxy]-4,5-difluorophenyl} propanoate hydrochloride, an investigational pharmaceutical compound, are characterized using spectroscopic and diffractometric techniques. These polymorphic forms exhibit very similar spectra and diffraction patterns and present challenges for analytical and physical characterization techniques. Capillary powder X-ray diffraction (PXRD) patterns for the two forms show minor but distinct differences. A single crystal X-ray diffraction structure for one of the forms was obtained. The unit cell of the other form was obtained by PXRD indexing. Detailed solid-state nuclear magnetic resonance (SSNMR) studies observing the ~1H, ~(13)C, ~(15)N, ~(19)F, and ~(35)Cl nuclei are performed to characterize the subtle structural differences between the two forms. Molecular spectroscopic methods including infrared, Raman, UV-visible, and fluorescence spectroscopy are also applied. The combined results, particularly the results obtained from X-ray diffraction analysis, ~(13)C, ~(15)N, and ~(35)Cl SSNMR, and fluorescence spectroscopy, are consistent with the more thermodynamically stable form having a structure that is an extended, perturbed superstructure of the less stable form.
机译：乙基3- {3-[（（（2R）-3-）{{2-（2,3-二氢-1H-茚满-2-基）-1,1-二甲基乙基]氨基} -2-羟丙基的两种多晶型形式使用光谱学和衍射技术表征了一种研究性药物化合物）[氧基] -4,5-二氟苯基}丙酸酯盐酸盐。这些多晶型物表现出非常相似的光谱和衍射图样，对分析和物理表征技术提出了挑战。两种形式的毛细管粉末X射线衍射（PXRD）模式显示出微小但明显的差异。获得其中一种形式的单晶X射线衍射结构。通过PXRD索引获得其他形式的晶胞。进行了详细的固态核磁共振（SSNMR）研究，观察了〜1H，〜（13）C，〜（15）N，〜（19）F和〜（35）Cl核，以表征之间的细微结构差异两种形式。还应用了包括红外光谱，拉曼光谱，紫外可见光谱和荧光光谱在内的分子光谱方法。组合结果，特别是从X射线衍射分析，〜（13）C，〜（15）N和〜（35）Cl SSNMR以及荧光光谱获得的结果，与具有结构的热力学更稳定的形式相一致那是不稳定形式的扩展的，扰动的上部结构。

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