Determination of the absolute configuration of a chiral oxadiazol-3-one calcium channel blocker, resolved using chiral chromatography, via concerted density functional theory calculations of its vibrational circular dichroism, electronic circular dichroism, and optical rotation.

作者： P. J. Stephens , F. J. Devlin , F. Gasparrini , A. Ciogli , D. Spinelli

关键词: Density functional theory 、 Chiral column chromatography 、 Chemistry 、 Absolute configuration 、 Vibrational circular dichroism 、 Enantiomer 、 Circular dichroism 、 Stereoisomerism 、 Crystallography 、 Optical rotation 、 Analytical chemistry

摘要: The chiral oxadiazol-3-one 2 has recently been shown to exhibit myocardial calcium entry channel blocking activity, substantially higher than that of diltiazem. To determine the enantioselectivity this enantiomers have resolved using chromatography. absolute configuration (AC) determined by comparison density functional theory (DFT) calculations its vibrational circular dichroism (VCD) spectrum, electronic (ECD) and optical rotation (OR) experimental VCD, ECD, OR data. All three chiroptical properties yield identical ACs; AC is unambiguously be S(+)/R(-).

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Determination of the absolute configuration of a chiral oxadiazol-3-one calcium channel blocker, resolved using chiral chromatography, via concerted density functional theory calculations of its vibrational circular dichroism, electronic circular dichroism, and optical rotation.

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Determination of the absolute configuration of a chiral oxadiazol-3-one calcium channel blocker, resolved using chiral chromatography, via concerted density functional theory calculations of its vibrational circular dichroism, electronic circular dichroism, and optical rotation.

来源期刊

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