Licoricesaponin F3
From Metabolomics.JP
(Difference between revisions)
(New page: {{Hierarchy|{{PAGENAME}}}} {{Metabolite |SysName=(3beta,20beta,22beta)-22,29-Epoxy-29-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranuronosyl-(1-2)-beta-D-g...) |
(→Spectroscopic Data) |
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| '''IR''' (KBr)<sup>2</sup>|| 3600-3200 (br), 2940, 1760, 1720, 1456, 1340 cm<sup>-1</sup> | | '''IR''' (KBr)<sup>2</sup>|| 3600-3200 (br), 2940, 1760, 1720, 1456, 1340 cm<sup>-1</sup> | ||
|- | |- | ||
| − | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N, 500 MHz)<sup>2</sup>|| 0.71 (s, | + | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N, 500 MHz)<sup>2</sup>|| 0.71 (s, CH<sub>3</sub>), 0.75 (s, CH<sub>3</sub>), 1.11 (s, CH<sub>3</sub>), 1.14 (s, CH<sub>3</sub>), 1.26 (s, 2xCH<sub>3</sub>), 1.55 (d, ''J''=6.4 Hz, 3xH-6 of Rha), 3.27 (dd, ''J''=4.4, 16.8 Hz, H-3), 4.96 (d, ''J''=7.6 Hz, H-1 of Glc I), 5.40 (brs, H-12), 5.68 (d, ''J''=6.9 Hz, H-1 of Glc II), 6.10 (brs, H-1 of Rha) |
|} | |} | ||
{| class="wikitable" style="width:80%" | {| class="wikitable" style="width:80%" | ||
Latest revision as of 12:19, 9 February 2010
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 118441-83-1 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | Licoricesaponin F3.mol |
| Licoricesaponin F3 | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (3beta,20beta,22beta)-22,29-Epoxy-29-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranuronosyl-(1-2)-beta-D-glucopyranosiduronic acid |
| Common Name |
|
| Symbol | |
| Formula | C48H72O19 |
| Exact Mass | 952.4667801219999 |
| Average Mass | 953.07388 |
| SMILES | CC(C1)(C9=O)CC(O9)C(C8)(C)C1C(=C7)C(C8)(C(C6C7)(CC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | |
| IR Spectra | |
| NMR Spectra | |
| Chromatograms | |
[edit] Spectroscopic Data
| M.P. | 215 - 217 °C |
| IR (KBr)2 | 3600-3200 (br), 2940, 1760, 1720, 1456, 1340 cm-1 |
| 1H-NMR (C5D5N, 500 MHz)2 | 0.71 (s, CH3), 0.75 (s, CH3), 1.11 (s, CH3), 1.14 (s, CH3), 1.26 (s, 2xCH3), 1.55 (d, J=6.4 Hz, 3xH-6 of Rha), 3.27 (dd, J=4.4, 16.8 Hz, H-3), 4.96 (d, J=7.6 Hz, H-1 of Glc I), 5.40 (brs, H-12), 5.68 (d, J=6.9 Hz, H-1 of Glc II), 6.10 (brs, H-1 of Rha) |
| M.P. | 207 - 209 °C |
| IR (KBr) | 3420, 1745 cm-1 |
| 1H-NMR (C5D5N, 500 MHz)1 | 4.92 (d, J=7.2 Hz, H-1 of Glc I), 5.67 (d, J=7.3 Hz, H-1 of Glc II) , 6.20 (brs, H-1 of Rha) |
| 13C-NMR (C5D5N, 22.5MHz)2 | C-3) 89.9, (11) 23.6, (12) 124.8, (13) 140.6, (18) 44.1, (22) 84.3, (24) 16.3, (29) 28.0, (30) 180.1 GlcUA I (1) 104.7, (2) 79.1, (3) 76.3, (4) 72.2, (5) 77.9, (6) 170.1, GlcUA II (1)102.4, (2) 78.2, (3) 76.6, (4) 72.8, (5) 77.6, (6) 169.8 Rha (1) 101.6, (2) 71.8, (3) 72.8, (4) 73.9, (5) 69.1, (6) 18.5 |
1) M. Yoshikawa et al., Chem.Pharm.Bull., 39, 244 (1991). 2) M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1337 (1993).
