AND-1184及其盐酸盐形式的单晶X射线和固态核磁共振表征
Single-Crystal X-ray and Solid-State NMR Characterisation of AND-1184 and Its Hydrochloride Form.
作者信息
Pawlak Tomasz, Szczesio Małgorzata, Potrzebowski Marek J
机构信息
Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
Institute of General and Ecological Chemistry, Faculty of Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924 Lodz, Poland.
出版信息
Materials (Basel). 2021 Nov 25;14(23):7175. doi: 10.3390/ma14237175.
In this study, we report on a structural investigation of AND-1184, with the chemical name N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide (), and its hydrochloride form (); AND-1184 is a potential API for the treatment of dementia. The single-crystal X-ray investigation of both forms results in monoclinic crystal systems with P2/c and C2/c symmetry for and , respectively. This solid-state NMR study, combined with quantum-chemical calculations, allowed us to assign all C and most H signals. The structure was defined as a completely rigid system without significant dynamic behaviours, whereas exhibited limited dynamic motion of the aromatic part of the molecule.
在本研究中，我们报告了对AND - 1184的结构研究，其化学名称为N - [3 - [4 - (6 - 氟 - 1,2 - 苯并恶唑 - 3 - 基)哌啶 - 1 - 基]丙基] - 3 - 甲基苯磺酰胺（）及其盐酸盐形式（）；AND - 1184是一种用于治疗痴呆症的潜在活性药物成分。对这两种形式的单晶X射线研究结果表明，它们分别属于单斜晶系， 具有P2/c对称性， 具有C2/c对称性。这项固态核磁共振研究与量子化学计算相结合，使我们能够确定所有的碳信号和大部分氢信号。 结构被定义为一个完全刚性的系统，没有明显的动态行为，而 分子的芳香部分表现出有限的动态运动。
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