NDLI: (3R,4S)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine: conformation and structure monitoring by vibrational circular dichroism.

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(3R,4S)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine: conformation and structure monitoring by vibrational circular dichroism.

Content Provider	Semantic Scholar
Author	Bouř, Petr Navrátilová, Hana Setnička, Vladimír Urbanová, Marie Volka, Karel
Copyright Year	2002
Abstract	Absorption and vibrational circular dichroism (VCD) spectra of the title compound, a common intermediate in synthesis of many pharmaceuticals, were measured and analyzed in order to determine its absolute configuration and prevailing conformations. The analysis was combined with a systematic conformer search based on relative energies as well as with comparison of experimental and computed NMR shifts. The spectra were interpreted on the basis of ab initio simulations. The results indicate that the compound adopts exclusively a chair conformation of the piperidine ring with all the fluorophenyl, hydroxymethyl, and methyl substituents attached in equatorial positions. A limited rotation of the hydroxymethyl group is most consistent with the observed VCD pattern. VCD parameters were found significantly more sensitive to conformational changes than absorption or NMR. Concentration dependence of the absorption spectra indicated aggregation in concentrated solutions, but involved hydrogen bonds probably do not influence molecular conformation.
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://web.quick.cz/bour/34pdf.pdf
PubMed reference number	11777454v1
Volume Number	67
Issue Number	1
Journal	The Journal of organic chemistry
Language	English
Access Restriction	Open
Subject Keyword	Bortezomib/Cyclophosphamide/Dexamethasone Regimen Circular Dichroism Circular Dichroism, Vibrational Concentrate Dosage Form Dosage Forms Energy, Physics Estimated Hydrogen Hydroxyl Radical Magnetic Resonance Imaging Solutions phenyl phenyl-N-tert-butylnitrone piperidine
Content Type	Text
Resource Type	Article

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