Citation: Li Li, Chun Li, Yi-Kang Si, Da-Li Yin. Absolute configuration of Buagafuran： An experimental and theoretical electronic circular dichroism study[J]. Chinese Chemical Letters, ;2013, 24(6): 500-502. shu

Absolute configuration of Buagafuran： An experimental and theoretical electronic circular dichroism study

1.
Beijing Key Laboratory of Active Substances Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing 100050, China

Corresponding author: Li Li,
Received Date: 21 February 2013
Available Online: 18 March 2013

Buagafuran is a novel drug candidate derived from natural product. Its absolute configuration has been confirmed by electronic circular dichroism combined with modern quantum-chemical calculation using time-dependent density functional theory. The predicted UV absorbance peak is underestimated by several nanometers compared with the experimental data. The applicability of empirical rule for the C=C-C-O system in Buagafuran has also been discussed. Our results show that electronic circular dichroism could be a useful tool for the absolute configuration assignment of chiral drugs, especially for the oily or semisolid substances, whose crystal structures are impossible to obtain.
- Electronic circular dichroism,
- Chiral drugs,
- Absolute configuration,
- Time-dependent density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142