Solid-State NMR Studies of Form I of Atorvastatin Calcium

被引：35

作者：

Wang, Wei David ^{[1
]}

Gao, Xudong ^{[1
]}

Strohmeier, Mark ^{[2
]}

Wang, Wei ^{[1
]}

Bai, Shi ^{[1
,3
]}

Dybowski, Cecil ^{[3
]}

机构：

[1] Lanzhou Univ, State Key Lab Appl Organ Chem, Coll Chem & Chem Engn, Lanzhou 730000, Gansu, Peoples R China

[2] GlaxoSmithKline Inc, Prod Dev, King Of Prussia, PA 19406 USA

[3] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2012年 / 116卷 / 11期

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

CHEMICAL-SHIFT ANISOTROPY; POWDER DIFFRACTION DATA; X-RAY-DIFFRACTION; C-13; NMR; MICROCRYSTALLINE SOLIDS; SPECTROSCOPY; SEPARATION; POLYMORPH; SPECTRA; TENSOR;

D O I：

10.1021/jp212074a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Solid-state C-13, F-19, and N-15 magic angle spinning NMR studies of Form I of atorvastatin calcium are reported, including chemical shift tensors of all resolvable carbon sites and fluorine sites. The complete C-13 and F-19 chemical shift assignments are given based on an extensive analysis of C-13-H-1 HETCOR and C-13-F-19 HETCOR results. The solid-state NMR data indicate that the asymmetric unit of this material contains two atorvastatin molecules. A possible structure of Form I of atorvastatin calcium (ATC-I), derived from solid-state NMR data and density functional theory calculations of various structures, is proposed for this important active pharmaceutical ingredient (API).

引用

页码：3641 / 3649

页数：9

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