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题名: Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments
作者: Li, Qing-Ming1, 2; Ren, Jie1, 2; Zhou, Bei-Dou2; Bai, Bing2; Liu, Xin-Chun3; Wen, Meng-Liang4; Zhu, Hua-Jie1, 2
刊名: TETRAHEDRON
关键词: Absolute configuration assignment ; DFT computation ; Optical rotation ; Electronic circular dichroism ; Conformational analysis
英文摘要: 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.
出版日期: 2013-04-08
卷号: 69, 期号:14, 页码:3067-3074
语种: 英语
ISSN号: 0040-4020
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/16439
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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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

Recommended Citation:
Li, Qing-Ming; Ren, Jie; Zhou, Bei-Dou; Bai, Bing; Liu, Xin-Chun; Wen, Meng-Liang; Zhu, Hua-Jie.Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments,TETRAHEDRON,2013,69(14):3067-3074
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文件名: Li-2013-Determining the abso.pdf
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