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• W2312896913 abstract "To determine the absolute configuration of 3-ishwarone, the experimental electronic circular dichroism (ECD), electronic dissymmetry factor (EDF), optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational dissymmetry factor (VDF) spectra of (+)-3-ishwarone are analyzed with the corresponding density functional theoretical predictions for different diastereomers. ECD and ORD spectra by themselves could not facilitate the determination of the absolute configuration of this molecule. However, the magnitude of the experimental EDF of (+)-3-ishwarone is found to match better with that predicted for the (1R,2S,4S,5R,9R,11R) diastereomer. The analyses of similarity measures between experimental and predicted spectra for VCD and VDF clearly suggested that the absolute configuration of (+)-3-ishwarone is (1R,2S,4S,5R,9R,11R)." @default.
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• W2312896913 date "2014-07-22" @default.
• W2312896913 modified "2023-09-27" @default.
• W2312896913 title "Absolute Configuration of a Rare Sesquiterpene: (+)-3-Ishwarone" @default.
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• W2312896913 doi "https://doi.org/10.1021/np500363e" @default.
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