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Absolute configuration of curdione and its three isomers by NMR, ECD and DFT calculations: an insight into the scope of unsaturated ketone helicity rule based on an ECD study

Feiting Zhang, Yuxin Li, Tianhui Zhu, Wenhe Zhang, Bin Qin*, Song You*   

  1. School of Life Sciences & Biopharmaceutical Sciences, Shenyang Pharmaceutical University, Shenyang 110016, China
  • 收稿日期:2016-06-30 修回日期:2017-09-11 出版日期:2018-02-20 发布日期:2018-04-03

Absolute configuration of curdione and its three isomers by NMR, ECD and DFT calculations: an insight into the scope of unsaturated ketone helicity rule based on an ECD study

Feiting Zhang, Yuxin Li, Tianhui Zhu, Wenhe Zhang, Bin Qin*, Song You*   

  1. School of Life Sciences & Biopharmaceutical Sciences, Shenyang Pharmaceutical University, Shenyang 110016, China
  • Received:2016-06-30 Revised:2017-09-11 Online:2018-02-20 Published:2018-04-03
  • Contact: School of Life Sciences & Biopharmaceutical Sciences, Shenyang Pharmaceutical University, Shenyang ??00?6, China; E-mail: to- qinbin@?63.com (B. Qin); yousong206@aliyun.com (S. You); Tel.:+86-24-23986436.

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摘要： The stereostructures of curdione and its other three isomers with two stereogenic centers, C-4 and C-7, were studied each by electronic circular dichroism (ECD) spectroscopy and nuclear magnetic resonance (NMR) spectroscopy for determination of their absolute configurations. Their expected spectra based upon the density functional theory calculations were reasonably well agreed on experimental spectra. Furthermore, it was reported for the first time that these compounds, which have the unsaturated ketone groups with the distance between the two unsaturated carbon atoms less than about 2.55Å, can be applied to the unsaturated ketone helicity rule.

关键词: Curdione, NMR, ECD, DFT, Helicity rul

Abstract: The stereostructures of curdione and its other three isomers with two stereogenic centers, C-4 and C-7, were studied each by electronic circular dichroism (ECD) spectroscopy and nuclear magnetic resonance (NMR) spectroscopy for determination of their absolute configurations. Their expected spectra based upon the density functional theory calculations were reasonably well agreed on experimental spectra. Furthermore, it was reported for the first time that these compounds, which have the unsaturated ketone groups with the distance between the two unsaturated carbon atoms less than about 2.55Å, can be applied to the unsaturated ketone helicity rule.

Key words: Curdione, NMR, ECD, DFT, Helicity rul

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