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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.4; Hou, Guangjin2,3; Dybowski, Cecil3; Wang, Wei4; Bai, Shi3,4
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
DOI10.1039/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
资助项目Delaware COBRE program NIGMS[5 P30 GM110758-02] ; National Institute of Health ; 111 Project[111-2-17] ; National Sciences Foundation[DMR-1608366]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000462649400043
出版者ROYAL SOC CHEMISTRY
资助机构Delaware COBRE program NIGMS ; Delaware COBRE program NIGMS ; National Institute of Health ; National Institute of Health ; 111 Project ; 111 Project ; National Sciences Foundation ; National Sciences Foundation ; Delaware COBRE program NIGMS ; Delaware COBRE program NIGMS ; National Institute of Health ; National Institute of Health ; 111 Project ; 111 Project ; National Sciences Foundation ; National Sciences Foundation ; Delaware COBRE program NIGMS ; Delaware COBRE program NIGMS ; National Institute of Health ; National Institute of Health ; 111 Project ; 111 Project ; National Sciences Foundation ; National Sciences Foundation ; Delaware COBRE program NIGMS ; Delaware COBRE program NIGMS ; National Institute of Health ; National Institute of Health ; 111 Project ; 111 Project ; National Sciences Foundation ; National Sciences Foundation
源URL[http://cas-ir.dicp.ac.cn/handle/321008/165764]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Wang, Wei; Bai, Shi
作者单位1.Univ Windsor, Dept Chem & Biochem, Windsor, ON N9B 3P4, Canada
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China
3.Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA
4.State Key Lab Appl Organ Chem, Lanzhou 730000, Gansu, 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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