High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium
We report 43Ca and 13C solid‐state nuclear magnetic resonance (NMR) spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca quadrupolar coupling tensor parameters are reported. The results are interpreted in terms of the reported X‐ray d...
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| Veröffentlicht in: | Magnetic resonance in chemistry 2020-11, Vol.58 (11), p.1010-1017 |
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| container_title | Magnetic resonance in chemistry |
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| creator | Bai, Shi Quinn, Caitlin M. Holmes, Sean T. Dybowski, Cecil |
| description | We report 43Ca and 13C solid‐state nuclear magnetic resonance (NMR) spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca 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 43Ca and 13C NMR measurables.
We report 43Ca and 13C solid‐state NMR spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca 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. |
| doi_str_mv | 10.1002/mrc.4937 |
| format | Article |
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We report 43Ca and 13C solid‐state NMR spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca 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.</description><identifier>ISSN: 0749-1581</identifier><identifier>EISSN: 1097-458X</identifier><identifier>DOI: 10.1002/mrc.4937</identifier><language>eng</language><publisher>Bognor Regis: Wiley Subscription Services, Inc</publisher><subject>13C NMR ; 43Ca solid‐state NMR ; Calcium isotopes ; Chemical equilibrium ; Crystal structure ; Density functional theory ; Ethylene glycol ; ethylene glycol solvate of atorvastatin calcium ; NMR ; Nuclear magnetic resonance ; Parameters ; quadrupolar NMR ; Tensors ; X-ray diffraction</subject><ispartof>Magnetic resonance in chemistry, 2020-11, Vol.58 (11), p.1010-1017</ispartof><rights>2019 John Wiley & Sons, Ltd.</rights><rights>2020 John Wiley & Sons, Ltd.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0001-6172-7324 ; 0000-0003-2126-450X ; 0000-0002-5821-9641 ; 0000-0002-0557-8915</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fmrc.4937$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fmrc.4937$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,780,784,1416,27922,27923,45572,45573</link.rule.ids></links><search><creatorcontrib>Bai, Shi</creatorcontrib><creatorcontrib>Quinn, Caitlin M.</creatorcontrib><creatorcontrib>Holmes, Sean T.</creatorcontrib><creatorcontrib>Dybowski, Cecil</creatorcontrib><title>High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium</title><title>Magnetic resonance in chemistry</title><description>We report 43Ca and 13C solid‐state nuclear magnetic resonance (NMR) spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca 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 43Ca and 13C NMR measurables.
We report 43Ca and 13C solid‐state NMR spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca 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.</description><subject>13C NMR</subject><subject>43Ca solid‐state NMR</subject><subject>Calcium isotopes</subject><subject>Chemical equilibrium</subject><subject>Crystal structure</subject><subject>Density functional theory</subject><subject>Ethylene glycol</subject><subject>ethylene glycol solvate of atorvastatin calcium</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Parameters</subject><subject>quadrupolar NMR</subject><subject>Tensors</subject><subject>X-ray diffraction</subject><issn>0749-1581</issn><issn>1097-458X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNotkN9KwzAYxYMoOKfgIwS8riZN2qSXUtQJm8LYhXchTdMtI_1jk056p2_gM_okps6rA-f8vsPHAeAao1uMUHxX9-qWZoSdgBlGGYtowt9OwQwxmkU44fgcXDi3RwhlGSMz8LUw293P53evXWsHb9oGYpJD2ZSQklzC4Joy5M5Lr-HLav0XqbbuhuAEXFro_FAa7WBbQb_TUPvdaHWj4daOqrVTxWE6DrH0bX-QU5dpoJJWmaG-BGeVtE5f_escbB4fNvkiWr4-Pef3y6hLUxZxiklKZZFwplXBk0QrzWLOMZNZhqSsYskZS6siZjqpJCJFGReEFjTRRJEyJXNwc6zt-vZ90M6LfTv04X0nYkoZw5QRHKjoSH0Yq0fR9aaW_SgwEtO4IowrpnHFap1PSn4BFSBx8A</recordid><startdate>202011</startdate><enddate>202011</enddate><creator>Bai, Shi</creator><creator>Quinn, Caitlin M.</creator><creator>Holmes, Sean T.</creator><creator>Dybowski, Cecil</creator><general>Wiley Subscription Services, Inc</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>K9.</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0001-6172-7324</orcidid><orcidid>https://orcid.org/0000-0003-2126-450X</orcidid><orcidid>https://orcid.org/0000-0002-5821-9641</orcidid><orcidid>https://orcid.org/0000-0002-0557-8915</orcidid></search><sort><creationdate>202011</creationdate><title>High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium</title><author>Bai, Shi ; Quinn, Caitlin M. ; Holmes, Sean T. ; Dybowski, Cecil</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p667-841364ab587ecb855ece728817a990aaf2a8776fb27e5fa03bd2b34b45e3c3d63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>13C NMR</topic><topic>43Ca solid‐state NMR</topic><topic>Calcium isotopes</topic><topic>Chemical equilibrium</topic><topic>Crystal structure</topic><topic>Density functional theory</topic><topic>Ethylene glycol</topic><topic>ethylene glycol solvate of atorvastatin calcium</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Parameters</topic><topic>quadrupolar NMR</topic><topic>Tensors</topic><topic>X-ray diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bai, Shi</creatorcontrib><creatorcontrib>Quinn, Caitlin M.</creatorcontrib><creatorcontrib>Holmes, Sean T.</creatorcontrib><creatorcontrib>Dybowski, Cecil</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Magnetic resonance in chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bai, Shi</au><au>Quinn, Caitlin M.</au><au>Holmes, Sean T.</au><au>Dybowski, Cecil</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium</atitle><jtitle>Magnetic resonance in chemistry</jtitle><date>2020-11</date><risdate>2020</risdate><volume>58</volume><issue>11</issue><spage>1010</spage><epage>1017</epage><pages>1010-1017</pages><issn>0749-1581</issn><eissn>1097-458X</eissn><abstract>We report 43Ca and 13C solid‐state nuclear magnetic resonance (NMR) spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca 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 43Ca and 13C NMR measurables.
We report 43Ca and 13C solid‐state NMR spectroscopic studies of the ethylene glycol solvate of atorvastatin calcium. The 13C and 43Ca chemical shift and 43Ca 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.</abstract><cop>Bognor Regis</cop><pub>Wiley Subscription Services, Inc</pub><doi>10.1002/mrc.4937</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-6172-7324</orcidid><orcidid>https://orcid.org/0000-0003-2126-450X</orcidid><orcidid>https://orcid.org/0000-0002-5821-9641</orcidid><orcidid>https://orcid.org/0000-0002-0557-8915</orcidid></addata></record> |
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| language | eng |
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| subjects | 13C NMR 43Ca solid‐state NMR Calcium isotopes Chemical equilibrium Crystal structure Density functional theory Ethylene glycol ethylene glycol solvate of atorvastatin calcium NMR Nuclear magnetic resonance Parameters quadrupolar NMR Tensors X-ray diffraction |
| title | High‐resolution 13C and 43Ca solid‐state NMR and computational studies of the ethylene glycol solvate of atorvastatin calcium |
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