New salts of teriflunomide TFM (drug approved for Multiple Sclerosis treatment) with inorganic counterions: lithium (TFM_Li), sodium (TFM_Na), potassium (TFM_K), rubidium (TFM_Rb), caesium (TFM_Cs) and ammonium (TFM_NH₄) were prepared and investigated employing solid state NMR Spectroscopy, Powder X-ray Diffraction PXRD and Single Crystal X-ray Diffraction (SC XRD). Crystal and molecular structures of three salts: TFM_Na (CCDC: 2173257), TFM_Cs (CCDC: 2165288) and TFM_NH₄ (CCDC: 2165281) were determined and deposited. Compared to the native TFM, for all crystalline salt structures, a conformational change of the teriflunomide molecule involving about 180-degree rotation of the end group, forming an intramolecular hydrogen bond N–H⋯O is observed. By applying a complementary multi-technique approach, employing 1D and 2D solid state MAS NMR techniques, single and powder X-ray diffraction measurements, as well as the DFT-based GIPAW calculations of NMR chemical shifts for TFM_Na and TFM_Cs allowed to propose structural features of TFM_Li for which it was not possible to obtain adequate material for single crystal X-Ray measurement.

特立氟胺TFM（批准用于治疗多发性硬化症的药物）与无机抗衡离子：锂 ( TFM_Li)、钠 ( TFM_Na)、钾 ( TFM_K)、铷 ( TFM_Rb)、铯 ( TFM_Cs)和铵 ( TFM_NH ₄ )的新盐被制备并采用固态核磁共振光谱、粉末 X 射线衍射 PXRD 和单晶 X 射线衍射 (SC XRD) 进行了研究。确定并沉积了三种盐的晶体和分子结构：TFM_Na (CCDC: 2173257)、TFM_Cs (CCDC: 2165288) 和TFM_NH ₄ (CCDC: 2165281)。与原生相比TFM，对于所有结晶盐结构，观察到特立氟胺分子的构象变化涉及端基约 180 度旋转，形成分子内氢键 N-H⋯O。通过应用互补的多技术方法，采用 1D 和 2D 固态 MAS NMR 技术、单一和粉末 X 射线衍射测量，以及基于 DFT 的 GIPAW 计算TFM_Na和TFM_Cs的 NMR 化学位移，允许提出结构特征TFM_Li的单晶 X 射线测量无法获得足够的材料。