{"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}
引用次数: 0
Abstract
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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