Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments
Li, Qing-Ming1,2; Ren, Jie1,2; Zhou, Bei-Dou2; Bai, Bing2; Liu, Xin-Chun3; Wen, Meng-Liang4; Zhu, Hua-Jie1,2
2013-04-08
发表期刊TETRAHEDRON
ISSN0040-4020
卷号69期号:14页码:3067-3074
摘要In this work, we have studied the absolute configuration of benzopyrenomycin using different density functional theory (DFT) methods, such as optical rotation (OR), electronic circular dichroism (ECD), and conformation distribution analysis for three kinds of Mosher esters at different levels, e.g., B3LYP/6-31G(d), B3LYP/6-311+G(d), and B3LYP/6-311++G(2d,p) in the gas phase and in solution, respectively. Careful investigations for different chiral Mosher esters using DFT theory exhibited the application conditions for certain chiral molecules in absolute configuration determination. Benzopyrenomycin possesses a unique benzo[a]pyrene-type skeleton and shows strong cytotoxicity against various tumor-cell lines. (C) 2013 Elsevier Ltd. All rights reserved.
关键词Absolute Configuration Assignment Dft Computation Optical Rotation Electronic Circular Dichroism Conformational Analysis
资助信息NSFC [30873141]; 973 Program [2009CB522300]; Hebei University
学科领域Chemistry
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Organic
WOS记录号WOS:000316516500025
引用统计
被引频次:13[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/16439
专题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.Hebei Univ, Minist Educ, Key Lab Med Chem & Mol Diag, Coll Life Sci, Baoding 071002, Peoples R China
2.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650204, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China
4.Yunnan Univ, Minist Educ, Key Lab Med Chem Nat Resources, Kunming, Peoples R China
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Li, Qing-Ming,Ren, Jie,Zhou, Bei-Dou,et al. Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments[J]. TETRAHEDRON,2013,69(14):3067-3074.
APA Li, Qing-Ming.,Ren, Jie.,Zhou, Bei-Dou.,Bai, Bing.,Liu, Xin-Chun.,...&Zhu, Hua-Jie.(2013).Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments.TETRAHEDRON,69(14),3067-3074.
MLA Li, Qing-Ming,et al."Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments".TETRAHEDRON 69.14(2013):3067-3074.
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