Bibliographic Details
| Title: |
Synthesis, NMR Characterization and Crystal Structure of Methyl 3α,7α-Dihydroxy-12-oxo-5β-cholanate. |
| Authors: |
Tinajero-Delgado, Verónica1, Romero-Ávila, Margarita1, Flores-Álamo, Marcos1, Arteaga, Martín1 martin.iglesias@unam.mx |
| Source: |
Journal of Chemical Crystallography. Sep2014, Vol. 44 Issue 9, p487-492. 6p. |
| Subjects: |
Cholic acid, Nuclear magnetic resonance, Methylene group, Crystal structure, Chirality, Bile acids |
| Abstract: |
The crystal structure and NMR characterization of methyl 3α,7α-dihydroxy-12-oxo-5β-cholanate are described. The title compound which was obtained from methyl cholanate in a 3-step synthetic sequence that does not alter the starting chirality, crystallizes in the monoclinic system with P 2 space group. While despite the substitution pattern rings A, B and C adopt chair conformations, the 5 membered D ring, that bears the side chain attached to C-17, shows a twisted conformation on C-13-C-14. In the crystal array, classical hydrogen bond interactions O-H···H and intermolecular contacts C-H···O of hydrogen bond type are observed. Graphical Abstract: The crystal structure and NMR characterization of Methyl α,7α-dihydroxy-12-oxo-5β-cholanate are described. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
