{"title":"通过自然丰度下的单键碳-碳残余偶极耦合对青蒿素进行全面构型和构象分析。","authors":"Clemens Anklin, Roberto R. Gil","doi":"10.1002/mrc.5443","DOIUrl":null,"url":null,"abstract":"<p>Configurational and conformational analysis of the biologically relevant natural product artemisinin was conducted using carbon–carbon residual dipolar couplings (<sup>1</sup><i>D</i><sub>CC</sub> RDCs) at natural abundance. These RDCs were measured through the 2D-INADEQUATE NMR experiment using a sample aligned in a compressed poly (methyl methacrylate) (PMMA) gel swollen in CDCl<sub>3</sub>. Singular value decomposition (SVD) fitting analysis of all carbon–carbon bonds, <sup>1</sup><i>D</i><sub>CC</sub> RDCs, in relation to the full configuration/conformational space (32 diastereoisomers) of artemisinin, unambiguously identified the correct configuration of artemisinin.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"62 8","pages":"599-604"},"PeriodicalIF":1.9000,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5443","citationCount":"0","resultStr":"{\"title\":\"Full configurational and conformational analysis of artemisinin by one-bond carbon–carbon residual dipolar couplings at natural abundance\",\"authors\":\"Clemens Anklin, Roberto R. Gil\",\"doi\":\"10.1002/mrc.5443\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Configurational and conformational analysis of the biologically relevant natural product artemisinin was conducted using carbon–carbon residual dipolar couplings (<sup>1</sup><i>D</i><sub>CC</sub> RDCs) at natural abundance. These RDCs were measured through the 2D-INADEQUATE NMR experiment using a sample aligned in a compressed poly (methyl methacrylate) (PMMA) gel swollen in CDCl<sub>3</sub>. Singular value decomposition (SVD) fitting analysis of all carbon–carbon bonds, <sup>1</sup><i>D</i><sub>CC</sub> RDCs, in relation to the full configuration/conformational space (32 diastereoisomers) of artemisinin, unambiguously identified the correct configuration of artemisinin.</p>\",\"PeriodicalId\":18142,\"journal\":{\"name\":\"Magnetic Resonance in Chemistry\",\"volume\":\"62 8\",\"pages\":\"599-604\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-04-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5443\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Magnetic Resonance in Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5443\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Magnetic Resonance in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5443","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Full configurational and conformational analysis of artemisinin by one-bond carbon–carbon residual dipolar couplings at natural abundance
Configurational and conformational analysis of the biologically relevant natural product artemisinin was conducted using carbon–carbon residual dipolar couplings (1DCC RDCs) at natural abundance. These RDCs were measured through the 2D-INADEQUATE NMR experiment using a sample aligned in a compressed poly (methyl methacrylate) (PMMA) gel swollen in CDCl3. Singular value decomposition (SVD) fitting analysis of all carbon–carbon bonds, 1DCC RDCs, in relation to the full configuration/conformational space (32 diastereoisomers) of artemisinin, unambiguously identified the correct configuration of artemisinin.
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MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published.
The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
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