High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium. (18th October 2019)

• Record Type: Journal Article
• Authors: Bai, Shi; Quinn, Caitlin M.; Holmes, Sean T.; Dybowski, Cecil
• Other Names: Abraham Anuji guestEditor.; Krishnan Damodaran guestEditor.; Salager Elodie guestEditor.; Su Yongchao guestEditor.
• Is Part Of: Magnetic resonance in chemistry. Volume 58:Number 11(2020)
• Page Start: 1010
• Page End: 1017
• Publication Date: 2019-10-18
• Subjects: 43Ca solid‐state NMR -- 13C NMR -- ethylene glycol solvate of atorvastatin calcium -- quadrupolar NMR; Nuclear magnetic resonance spectroscopy -- Periodicals; Chemistry, Organic -- Periodicals; Magnetic resonance -- Periodicals; 538.36
• DOI: 10.1002/mrc.4937
• Languages: English
• ISSNs: 0749-1581

Abstract

Abstract: We report 43 Ca and 13 C solid‐state nuclear magnetic resonance (NMR) spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13 C and 43 Ca chemical shift and 43 Ca quadrupolar coupling tensor parameters are reported. The results are interpreted in terms of the reported X‐ray diffraction crystal structure of the solvate and are compared with the NMR parameters of atorvastatin calcium trihydrate, the active pharmaceutical ingredient in Lipitor®. Hartree–Fock and density functional theory calculations of the NMR parameters based on a cluster model derived from the optimized X‐ray diffraction crystal structure of the ethylene glycol solvate of atorvastatin calcium are in reasonable agreement with the experimental 43 Ca and 13 C NMR measurables. Abstract : We report 43 Ca and 13 C solid‐state NMR spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13 C and 43 Ca chemical shift and 43 Ca quadrupolar coupling tensor parameters are measured and interpreted in terms of the reported X‐ray diffraction crystal structure of the solvate. The NMR parameters of the ethylene glycol solvate are also compared with those of atorvastatin calcium trihydrate.