Absolute configuration of Buagafuran:An experimental and theoretical electronic circular dichroism study |
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Authors: | Li Li Chun Li Yi-Kang Si Da-Li Yin Beijing |
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Institution: | 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 |
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Abstract: | 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. |
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Keywords: | Electronic circular dichroism Chiral drugs Absolute configuration Time-dependent density functional theory |
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