Quantum Mechanical-NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants

doi:10.1021/acs.orglett.0c01155

	Quantum Mechanical-NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants
	Li, Song-Wei 1,2; Cuadrado, Cristina 3; Yao, Li-Gong 2; Daranas, Antonio Hernandez 3; Guo, Yue-Wei 2
刊名	ORGANIC LETTERS
	2020-06-05
卷号	22 期号:11 页码:4093-4096
ISSN号	1523-7060
DOI	10.1021/acs.orglett.0c01155
通讯作者	Daranas, Antonio Hernandez(adaranas@ipna.csic.es) ; Guo, Yue-Wei(ywguo@simm.ac.cn)
英文摘要	Two new macrocyclic cembranoids were isolated from the South China Sea soft coral Lobophytum sp. Quantum mechanical-nuclear magnetic resonance (QM-NMR) methods were decisive in their structural elucidation. Better performance in arriving at definitive structures was obtained by QM-NMR methods upon incorporation of (3)J(HH )values. The validity of this approach also supported an alternative conformational proposal versus that obtained by X-ray crystallography.
资助项目	National Natural Science Foundation of China[81991521] ; Drug Innovation Major Project[2018ZX09711-001-001-009] ; CSIC ; Cabildo de Tenerife, TFinnova Programme
WOS关键词	COMPUTATIONAL CHEMISTRY ; ASSIGNMENT ; DIASTEREOISOMERS ; STEREOCHEMISTRY ; SPECTROSCOPY ; MOLECULES ; DP4
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000538848600010
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/291663]
专题	中国科学院上海药物研究所
通讯作者	Daranas, Antonio Hernandez; Guo, Yue-Wei
作者单位	1.Nanjing Univ Chinese Med, Nanjing 210023, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China 3.Consejo Super Invest Cient IPNA CSIC, Inst Prod Nat & Agrobiol, Tenerife 38206, Spain
推荐引用方式 GB/T 7714	Li, Song-Wei,Cuadrado, Cristina,Yao, Li-Gong,et al. Quantum Mechanical-NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants[J]. ORGANIC LETTERS,2020,22(11):4093-4096.
APA	Li, Song-Wei,Cuadrado, Cristina,Yao, Li-Gong,Daranas, Antonio Hernandez,&Guo, Yue-Wei.(2020).Quantum Mechanical-NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants.ORGANIC LETTERS,22(11),4093-4096.
MLA	Li, Song-Wei,et al."Quantum Mechanical-NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants".ORGANIC LETTERS 22.11(2020):4093-4096.