Full configurational and conformational analysis of artemisinin by one-bond carbon–carbon residual dipolar couplings at natural abundance

IF 1.9 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Magnetic Resonance in Chemistry Pub Date : 2024-04-01 DOI:10.1002/mrc.5443

Clemens Anklin, Roberto R. Gil

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 (¹D_CC 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, ¹D_CC RDCs, in relation to the full configuration/conformational space (32 diastereoisomers) of artemisinin, unambiguously identified the correct configuration of artemisinin.

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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。

利用天然丰度的碳-碳残余偶极耦合（1DCC RDCs）对生物相关天然产物青蒿素进行了构型和构象分析。这些 RDCs 是通过 2D-INADEQUATE NMR 实验使用在 CDCl3 中膨胀的压缩聚（甲基丙烯酸甲酯）（PMMA）凝胶中排列的样品测量的。根据青蒿素的完整构型/构象空间（32 种非对映异构体），对所有碳-碳键、1DCC RDC 进行奇异值分解（SVD）拟合分析，明确确定了青蒿素的正确构型。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Magnetic Resonance in Chemistry 化学-光谱学

CiteScore

4.70

自引率

10.00%

发文量

审稿时长

1 months

期刊介绍： 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.