A new nmr crystallographic approach to reveal the calcium local structure of atorvastatin calcium
文献类型：期刊论文
| 作者 | Holmes, Sean T.1,3; Wang, Wei D.2; Hou, Guangjin1,4; Dybowski, Cecil1; Wang, Wei2; Bai, Shi1,2 |
| 刊名 | Physical chemistry chemical physics
 |
| 出版日期 | 2019-03-28 |
| 卷号 | 21期号:12页码:6319-6326 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c8cp07673a |
| 通讯作者 | Wang, wei(wang_wei@lzu.edu.cn) ; Bai, shi(bais@udel.edu) |
| 英文摘要 | We combine experimental and computational determination of ca-43 solid-state nmr parameters (chemical shift tensors, quadrupolar coupling tensors, and euler angles) to constrain the structure of the local calcium-ligand coordination environment. a new ca-43 nmr crystallographic approach which includes an extensive survey of the cambridge structural database and a new symmetry benchmark is developed to enhance the selectivity of structural screening. the application of this method to quadrupolar nmr crystallographic investigations is demonstrated by unearthing the calcium local structure of the active pharmaceutical ingredient atorvastatin calcium trihydrate, the active ingredient in lipitors, in the absence of diffraction data. this method has been tested by applying it to calcium acetate monohydrate which has a known structure. |
| WOS关键词 | SOLID-STATE NMR ; CRYSTAL-STRUCTURE PREDICTION ; NUCLEAR-MAGNETIC-RESONANCE ; ELECTRIC-FIELD GRADIENT ; CA-43 CHEMICAL-SHIFT ; MAS NMR ; 1ST-PRINCIPLES CALCULATIONS ; STRUCTURE REFINEMENT ; AMORPHOUS SLAG ; SPECTROSCOPY |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000462649400043 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372656 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Wang, Wei; Bai, Shi |
| 作者单位 | 1.Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA 2.State Key Lab Appl Organ Chem, Lanzhou 730000, Gansu, Peoples R China 3.Univ Windsor, Dept Chem & Biochem, Windsor, ON N9B 3P4, Canada 4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China |
| 推荐引用方式 GB/T 7714 | Holmes, Sean T.,Wang, Wei D.,Hou, Guangjin,et al. A new nmr crystallographic approach to reveal the calcium local structure of atorvastatin calcium[J]. Physical chemistry chemical physics,2019,21(12):6319-6326. |
| APA | Holmes, Sean T.,Wang, Wei D.,Hou, Guangjin,Dybowski, Cecil,Wang, Wei,&Bai, Shi.(2019).A new nmr crystallographic approach to reveal the calcium local structure of atorvastatin calcium.Physical chemistry chemical physics,21(12),6319-6326. |
| MLA | Holmes, Sean T.,et al."A new nmr crystallographic approach to reveal the calcium local structure of atorvastatin calcium".Physical chemistry chemical physics 21.12(2019):6319-6326. |
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来源：大连化学物理研究所
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