Time-dependent density functional theory electronic circular dichroism (TDDFT ECD)calculation as a promising tool to determine the absolute configuration of natural products

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 天然药物化学研究室

	Time-dependent density functional theory electronic circular dichroism (TDDFT ECD)calculation as a promising tool to determine the absolute configuration of natural products
	Huang Renyong; Liang Linfu; Guo Yuewei
刊名	Journal of International Pharmaceutical Research
	2015
卷号	42 期号:6 页码:686-698
关键词	natural products absolute configuration time-dependent density functional theory electronic circular dichroism
ISSN号	1674-0440
其他题名	含时密度泛函理论-电子圆二色谱(TDDFT ECD)计算法在判定天然产物绝对构型中的应用
文献子类	Review
英文摘要	Determination of absolute configuration (AC)is one of the most challenging parts in the structural elucidation of chiral natural products. With revolutionary advances in the area of quantum chemical calculations of chiroptical spectroscopy,the time dependent density functional theory (TDDFT) calculation of electronic circular dichroism (ECD) spectra has emerged as a promising tool. The principle is simply based on the comparison of the calculated and experimental ECD spectra: the more closely they match,the more reliable conclusion for the AC assignment can be drawn. This review attempts to use several examples representing terpenoids,alkaloids,macrolides and other kinds of compounds to illustrate the applicability of this approach in determining the AC of structurally diverse natural products.
资助项目	国家自然科学基金资助项目[00000000] ; 上海市科学技术委员会科研计划项目[00000000] ; NSFC-山东海洋科学中心项目[00000000] ; 湖南省自然科学基金资助项目[00000000] ; 中国科学院国家新药研究重点实验室项目[00000000] ; 中国科学院药物创新研究院自主部署科研项目[00000000] ; 国家海洋高技术研究发展计划(863计划)资助项目[00000000]
WOS研究方向	Chemistry (provided by Clarivate Analytics)
语种	中文
CSCD记录号	CSCD:5609456
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/269261]
专题	天然药物化学研究室
通讯作者	Guo Yuewei
作者单位	State Key Laboratory of Drug Research,Shanghai Institute of Materia Medica,Chinese Academy of Sciences, Shanghai 201203, China.
推荐引用方式 GB/T 7714	Huang Renyong,Liang Linfu,Guo Yuewei. Time-dependent density functional theory electronic circular dichroism (TDDFT ECD)calculation as a promising tool to determine the absolute configuration of natural products[J]. Journal of International Pharmaceutical Research,2015,42(6):686-698.
APA	Huang Renyong,Liang Linfu,&Guo Yuewei.(2015).Time-dependent density functional theory electronic circular dichroism (TDDFT ECD)calculation as a promising tool to determine the absolute configuration of natural products.Journal of International Pharmaceutical Research,42(6),686-698.
MLA	Huang Renyong,et al."Time-dependent density functional theory electronic circular dichroism (TDDFT ECD)calculation as a promising tool to determine the absolute configuration of natural products".Journal of International Pharmaceutical Research 42.6(2015):686-698.