A new NMR crystallographic approach to reveal the calcium local structure of atorvastatin calcium

doi:10.1039/c8cp07673a

	A new NMR crystallographic approach to reveal the calcium local structure of atorvastatin calcium
	Holmes, Sean T.1,3; Wang, Wei D.4; Hou, Guangjin 2,3; Dybowski, Cecil 3; Wang, Wei 4; Bai, Shi 3,4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	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.
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
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000462649400043
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
内容类型	期刊论文
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.