Licoricesaponin J2
From Metabolomics.JP
(Difference between revisions)
(New page: {{Hierarchy|{{PAGENAME}}}} {{Metabolite |SysName=(3beta,4beta,20beta)-20-Carboxy-23-hydroxy-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid |Common N...) |
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| '''IR''' (KBr)|| 3500-3300 (br), 2930, 1720, 1648, 1405, 1385, 1040 cm<sup>-1</sup> | | '''IR''' (KBr)|| 3500-3300 (br), 2930, 1720, 1648, 1405, 1385, 1040 cm<sup>-1</sup> | ||
|- | |- | ||
| − | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N, 500 MHz)|| 0.82 (s, | + | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N, 500 MHz)|| 0.82 (s, CH<sub>3</sub>), 0.84 (s, CH<sub>3</sub>), 0.91 (s, CH<sub>3</sub>), 1.18 (s, CH<sub>3</sub>), 1.24 (s, CH<sub>3</sub>), 1.45 (s, CH<sub>3</sub>), 3.45 (dd, ''J''=4.3, 9.8 Hz, H-3), 4.50 (d, ''J''=9.0 Hz, H-24A), 4.56 (d, ''J''=9.0 Hz, H-24B), 5.00 (d, ''J''=7.6 Hz, H-1 of GlcUA I), 5.35 (brs, H-12), 5.65 (d, ''J''=7.0 Hz, H-1 of GlcUA II) |
|} | |} | ||
{| class="wikitable" style="width:80%" | {| class="wikitable" style="width:80%" | ||
Latest revision as of 12:20, 9 February 2010
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 118441-87-5 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | Licoricesaponin J2.mol |
| Licoricesaponin J2 | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (3beta,4beta,20beta)-20-Carboxy-23-hydroxy-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid |
| Common Name |
|
| Symbol | |
| Formula | C42H64O16 |
| Exact Mass | 824.4194359999999 |
| Average Mass | 824.94796 |
| SMILES | C(C1OC(O7)C(O)C(O)C(C7C(O)=O)O)(OC(C6(C)CO)CCC(C65 |
| 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. | 263 - 265 °C |
| IR (KBr) | 3500-3300 (br), 2930, 1720, 1648, 1405, 1385, 1040 cm-1 |
| 1H-NMR (C5D5N, 500 MHz) | 0.82 (s, CH3), 0.84 (s, CH3), 0.91 (s, CH3), 1.18 (s, CH3), 1.24 (s, CH3), 1.45 (s, CH3), 3.45 (dd, J=4.3, 9.8 Hz, H-3), 4.50 (d, J=9.0 Hz, H-24A), 4.56 (d, J=9.0 Hz, H-24B), 5.00 (d, J=7.6 Hz, H-1 of GlcUA I), 5.35 (brs, H-12), 5.65 (d, J=7.0 Hz, H-1 of GlcUA II) |
| M.P. | 198 - 199 °C |
| IR (KBr) | 3650-3200 (br), 2930, 1730, 1626, 1387, 1116 cm-1 |
| 13C-NMR (C5D5N, 22.5MHz) | C-3) 89.8, (11) 23.7, (12) 122.2, (13) 144.3, (18) 44.4, (22) 36.2, (24) 62.8, (29) 29.1, (30) 177.0 GlcUA I (1) 104.0, (2) 81.1, (3) 76.3, (4) 72.1, (5) 77.4, (6) 169.6 GlcUA II (1)104.7, (2) 76.6, (3) 77.0, (4) 72.1, (5) 77.4, (6) 169.6, (OMe) 51.5, 51.6, 51.8 |
M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1337 (1993).
