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Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products

Lu-Ping Chi Xiao-Lu Li Anton F.Ketzel Armando Navarro-Vázquez Caspar J.Schattenberg Xiao-Ming Li Xin Li Han Sun Bin-Gui Wang

Marine Life Science & Technology2025，Vol.7Issue(4)：P.890-900,11.

Marine Life Science & Technology2025，Vol.7Issue(4)：P.890-900,11.DOI:10.1007/s42995-025-00294-w

Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products

Lu-Ping Chi ¹Xiao-Lu Li ²Anton F.Ketzel ³Armando Navarro-Vázquez ⁴Caspar J.Schattenberg ⁵Xiao-Ming Li ¹Xin Li ¹Han Sun ³Bin-Gui Wang⁶

作者信息

1. CAS and Shandong Province Key Laboratory of Experimental Marine Biology,Institute of Oceanology,Chinese Academy of Sciences,and Laboratory for Marine Biology and Biotechnology,Qingdao Marine Science and Technology Center,Qingdao 266071,China
2. Structural Chemistry and Computational Biophysics,Leibniz-Forschungsinstitut Für Molekulare Pharmakologie(FMP),13125 Berlin,Germany Institute of Medical Sciences,The Second Hospital of Shandong University,Jinan 250033,China
3. Structural Chemistry and Computational Biophysics,Leibniz-Forschungsinstitut Für Molekulare Pharmakologie(FMP),13125 Berlin,Germany Institute of Chemistry,Technische Universität Berlin,10623 Berlin,Germany
4. Departamento de Química Fundamental,Centro de Ciências Exatas E da Natureza,Universidade Federal de Pernambuco,Cidade Universitária,Recife,PE CEP 50.740-540,Brazil
5. Structural Chemistry and Computational Biophysics,Leibniz-Forschungsinstitut Für Molekulare Pharmakologie(FMP),13125 Berlin,Germany
6. CAS and Shandong Province Key Laboratory of Experimental Marine Biology,Institute of Oceanology,Chinese Academy of Sciences,and Laboratory for Marine Biology and Biotechnology,Qingdao Marine Science and Technology Center,Qingdao 266071,China University of Chinese Academy of Sciences,Beijing 100049,China
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摘要

关键词

Stereochemical elucidation/Residual dipolar couplings(RDCs)/Residual chemical shifts anisotropy(RCSAs)/TD-DFT calculations/Computer-assisted structural elucidation 3D(CASE-3D)approach

分类

化学化工

引用本文复制引用

Lu-Ping Chi,Xiao-Lu Li,Anton F.Ketzel,Armando Navarro-Vázquez,Caspar J.Schattenberg,Xiao-Ming Li,Xin Li,Han Sun,Bin-Gui Wang..Impact of dispersion correction in DFT-enhanced anisotropic NMR for stereochemical elucidation of flexible marine natural products[J].Marine Life Science & Technology,2025,7(4):P.890-900,11.

基金项目

supported by the Leibniz-Forschungsinstitut für Molekulare Pharmakologie(FMP)and the Deutsche Forschungsgemeinschaft(DFG,German Research Foun-dation)under RTG 2473 Bioactive Peptides(392923329)A.F.K.and H.S. （FMP）

under Germany’s Excellence Strategy-EXC 2008/1(UniSysCat,390540038)to C.J.S.and H.S. （UniSysCat,390540038）

the National Natural Science Foundation of China(U2006203)to B.-G.W.X.-L.L （U2006203）

support from the Taishan Scholars Program(tsqn202306366,China).A.N.-V （tsqn202306366,China）

thanks National Council for Scien-tific and Technological Development(CNPq)for a research fellowship(309873/2023-1). （CNPq）

Marine Life Science & Technology

ISSN：2096-6490

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