相关实验视频
Updated: Jul 2, 2025
11:32
High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
21.6K
一个不寻常的替尼的离子共晶体:通过单晶X射线衍射和超高场NMR光谱学进行表征
Alexander J Stirk1, Sean T Holmes2,3, Fabio E S Souza1
1Apotex Pharmachem Inc. Brantford ON N3T 6B8 Canada.
CrystEngComm
|February 29, 2024
概括
研究人员发现了一种独特的 ponatinib 化物 (pon·HCl) 离子共晶体,具有不寻常的静态度. 在超高场的固态NMR (SSNMR) 成功地特征了这种复杂的API形式,即使没有衍射数据.
科学领域:
- 固态化学 固态化学
- 制药科学 制药科学 制药科学
- 晶体学 晶体学是指结晶学.
背景情况:
- 波纳替尼化 (pon·HCl) 是一种关键的活性制药成分 (API).
- 了解API的固态形式对于药物开发和配方至关重要.
- 复杂的多元件晶体存在重大表征挑战.
研究的目的:
- 为了描述发现和表征一种独特的氨基化的离子共晶.
- 为了研究这种新型共晶体的结构特征和固态度.
- 为了证明高和超高场固态核磁共振 (SSNMR) 的实用性,用于表征复杂的API固态形式.
主要方法:
- 单晶X射线衍射 (SCXRD) 用于初始结构确定.
- 多核固态NMR (SSNMR) 光谱,包括13C,1H和35Cl核,在高达35.2 T的场所.
- 密度函数理论 (DFT) 计算以将SSNMR光谱与结构特征和键相关联.
主要成果:
- 发现了一种独特的化 (pon·HCl) 离子共晶体,具有不寻常的固态度 (单离子,二离子,3个水分子,3个离子).
- SCXRD揭示了特定的结合模式和离子安排.
- 高和超高场SSNMR成功识别了不同的波纳替尼分子,分配了关键质子,确认了三个独特的离子,并阐明了空间接近,补充了衍射数据.
结论:
- 这项研究成功地特征了一种复杂的,新型的波纳替尼化的离子共晶体.
- 高和超高场多核SSNMR是一种强大的工具,用于结构阐明复杂的API固体形式,特别是当SCXRD数据有限时.
- 这种方法在分析API的异质混合物和无形固体分散中具有潜在的应用.
相关概念视频
02:42Ionic Crystal Structures
14.3K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.3K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.5K
02:58Crystal Field Theory - Octahedral Complexes
26.5K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.5K