Structural, Thermoanalytical and Molecular Modeling Studies on N-(3-hydroxypropyl) 3α,12α-Dihydroxy-5β-cholan-24-amide and Its Monohydrates 英文参考文献.docVIP

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Structural, Thermoanalytical and Molecular Modeling Studies on N-(3-hydroxypropyl) 3α,12α-Dihydroxy-5β-cholan-24-amide and Its Monohydrates 英文参考文献.doc

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Molecules 2007, 12, 2161-2178 molecules ISSN 1420-3049 ? 2007 by MDPI /molecules Full Research Paper Structural, Thermoanalytical and Molecular Modeling Studies on N-(3-hydroxypropyl) 3α,12α-Dihydroxy-5β-cholan-24-amide and Its Monohydrates Arto Valkonen*, Erkki Kolehmainen, Manu Lahtinen, Elina Siev?nen, Virpi Noponen, Minna Tolonen and Reijo Kauppinen Department of Chemistry, University of Jyv?skyl?, PO. Box 35, FIN-40014 University of Jyv?skyl?, Finland * Author to whom correspondence should be addressed; E-mail: arto.valkonen@jyu.fi Received: 17 August 2007; in revised form: 9 September 2007/ Accepted: 12 September 2007 / Published: 12 September 2007 Abstract: The synthetic method for preparing N-(3-hydroxypropyl) 3α,12α-dihydroxy-5β- cholan-24-amide can lead to formation of at least three different crystal forms – an anhydrous compound and two monohydrates. The structural and thermal properties of these forms have been characterized by 13C-CP/MAS-NMR and IR spectroscopy, thermo- gravimetry, differential scanning calorimetry and by powder and single crystal x-ray crystallography. In addition, theoretical 13C-NMR chemical shift calculations were also performed for the anhydrous compound and for the first monohydrate, starting from single crystal structures and the structures of these species have now been verified. The first monohydrate, C27H47NO4 · H2O, crystallizes in orthorhombic space group P212121 with cell parameters: a = 7.1148(2), b = 18.1775(5), c = 20.1813(6), Z = 4. Keywords: Bile acids, 13C-CP/MAS-NMR spectroscopy, crystallography, thermal analysis, solid state structure. Molecules 2007, 12 2162 Introduction Bile acids are widely applied in synthetic chemistry due to their enantiomeric purity, low cost and ready availability, combined with the different orientations and reactivity and varying number of their hydroxyl groups [1]. They are the natural ligand