Absolute Configuration Determination for Natural Products (I)

CORC > 昆明植物研究所 > 中国科学院昆明植物研究所 > 植物化学与西部植物资源持续利用国家重点实验室

	Absolute Configuration Determination for Natural Products (I)
	Shen Lan 1,2; Zhao Sheng-Ding 1; Zhu Hua-Jie 1
刊名	CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
	2011-11-10
卷号	32 期号:11 页码:2568-2573
关键词	Natural product Density functional theory Optical rotation (13)C NMR computation Absolute configuration determination
ISSN号	0251-0790
通讯作者	Zhu, HJ (reprint author), Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Organ Synth & Nat Prod Lab, Kunming 650204, Peoples R China
英文摘要	Optical :rotation and (13)C NMR computations for five natural products, vidalenolone(1), 2-(3-di-hydroxy-3 -methylbutyl) benzene-1,4 -diol (2), 5, 6, 7, 7a (S)-tetrahydro-2-hydroxy-1-(p-hydroxyphenyl)-3H-pyrolizin -3-one (3), 3, 4-dihydro-4, 8-dihydroxy-6-methoxy-7-methyl-1 (2H)-naphthalenone (4) and 6-(R)-(4'-oxopentyl)-5,6-dihydro-2H-pyran-2-one(5), were performed at the B3LYP/6-aug-cc-pVDZI/B3LYP/6-31G(d) levels for assigning their absolute configurations. The computational results matched the experimental results well. One compound's 13C NMR chemical shifts were corrected based on the computational (13)C NMR results and earliest reports.
学科主题	Chemistry
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	CIRCULAR-DICHROISM SPECTROSCOPY ; FUNCTIONAL THEORY CALCULATION ; AB-INITIO CALCULATION ; NMR CHEMICAL-SHIFTS ; OPTICAL-ROTATION ; MOLECULAR-STRUCTURE ; COMPUTATIONAL CHEMISTRY ; METABOLITES ; DERIVATIVES ; ASSIGNMENT
收录类别	SCI
语种	英语
WOS记录号	WOS:000297231500020
公开日期	2012-04-10
内容类型	期刊论文
源URL	[http://ir.kib.ac.cn/handle/151853/5367]
专题	昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室
作者单位	1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources W China, Organ Synth & Nat Prod Lab, Kunming 650204, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Shen Lan,Zhao Sheng-Ding,Zhu Hua-Jie. Absolute Configuration Determination for Natural Products (I)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2011,32(11):2568-2573.
APA	Shen Lan,Zhao Sheng-Ding,&Zhu Hua-Jie.(2011).Absolute Configuration Determination for Natural Products (I).CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,32(11),2568-2573.
MLA	Shen Lan,et al."Absolute Configuration Determination for Natural Products (I)".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 32.11(2011):2568-2573.