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Weizhouochrones: Gorgonian-Derived Symmetric Dimers and Their Structure Elucidation Using Anisotropic NMR Combined with DP4+Probability and CASE-3D

文献类型：期刊论文

作者Li, Xiao-Lu1; Ru, Tong2,3; Navarro-Vazquez, Armando4; Lindemann, Peter5; Nazare, Marc5; Li, Xu-Wen2; Guo, Yue-Wei2,3; Sun, Han6
刊名JOURNAL OF NATURAL PRODUCTS
出版日期2022-07-22
卷号85期号:7页码:1730-1737
ISSN号0163-3864
DOI10.1021/acs.jnatprod.2c00257
文献子类Article
英文摘要Natural product dimers have intriguing structural features and often have remarkable pharmacological activities. We report here two uncommon marine gorgonian-derived symmetric dimers, weizhouochrones A (1) and B (2), with indenone-derived monomers, that were isolated from the coral Anthogorgia ochracea collected from the South China Sea. These dimers are difficult targets for structure elucidation that solely relies upon conventional NMR data such as NOEs and J-couplings. Here, to explore the application of emerging methods on the structure elucidation of challenging molecules, we explored a number of different anisotropic and computational NMR approaches. The measurements of anisotropic NMR parameters of weizhouochrone A, including residual dipolar couplings (RDCs) and residual chemical shift anisotropy (RCSA), allowed us to successfully determine the planar structure and its relative configuration. This result was corroborated by a computational NMR analysis based on DP4+ probability and computer-assisted 3D structure elucidation (CASE 3D).
WOS关键词RESIDUAL DIPOLAR COUPLINGS ; 3D STRUCTURE ELUCIDATION ; CONFIGURATION ; GUAIAZULENE ; MOLECULES ; PHOTODIMERIZATION ; ASSIGNMENT ; SPECTRA ; POLAR
WOS研究方向Plant Sciences ; Pharmacology & Pharmacy
语种英语
WOS记录号WOS:000828577800001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/309327]  
专题新药研究国家重点实验室
通讯作者Li, Xu-Wen; Guo, Yue-Wei; Sun, Han
作者单位1.Leibniz Forschungsinst Mol Pharmakol FMP, Grp Struct Chem & Computat Biophys, D-13125 Berlin, Germany;
2.Chinese Acad Sci, State Key Lab Drug Res, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China;
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China;
4.Univ Fed Pernambuco, Dept Quim Fundamental, BR-50670901 Recife, PE, Brazil;
5.Leibniz Forschungsinst Mol Pharmakol FMP, Grp Med Chem, D-13125 Berlin, Germany;
6.Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany
推荐引用方式
GB/T 7714		 Li, Xiao-Lu,Ru, Tong,Navarro-Vazquez, Armando,et al. Weizhouochrones: Gorgonian-Derived Symmetric Dimers and Their Structure Elucidation Using Anisotropic NMR Combined with DP4+Probability and CASE-3D[J]. JOURNAL OF NATURAL PRODUCTS,2022,85(7):1730-1737.
APA Li, Xiao-Lu.,Ru, Tong.,Navarro-Vazquez, Armando.,Lindemann, Peter.,Nazare, Marc.,...&Sun, Han.(2022).Weizhouochrones: Gorgonian-Derived Symmetric Dimers and Their Structure Elucidation Using Anisotropic NMR Combined with DP4+Probability and CASE-3D.JOURNAL OF NATURAL PRODUCTS,85(7),1730-1737.
MLA Li, Xiao-Lu,et al."Weizhouochrones: Gorgonian-Derived Symmetric Dimers and Their Structure Elucidation Using Anisotropic NMR Combined with DP4+Probability and CASE-3D".JOURNAL OF NATURAL PRODUCTS 85.7(2022):1730-1737.

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来源：上海药物研究所

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