Licoricesaponin B2
From Metabolomics.JP
(Difference between revisions)
(New page: {{Hierarchy|{{PAGENAME}}}} {{Metabolite |SysName=(3beta,20beta)-20-Carboxy-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid |Common Name=&&Licoricesap...) |
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| + | ==NMR Data== | ||
| + | [[Image:Licoricesaponin b2 ester hnmr.PNG|thumb|600px|none|<sup>1</sup>H-NMR Licoricesaponin B2 Methyl ester / pyridine-<i>d</i><sub>5</sub>]] | ||
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| + | [[Image:Licoricesaponin b2 ester cnmr.PNG|thumb|600px|none|<sup>13</sup>C-NMR Licoricesaponin B2 Methyl ester / pyridine-<i>d</i><sub>5</sub>]] | ||
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| '''IR''' (KBr)|| 3350, 2915, 1720 cm<sup>-1</sup> | | '''IR''' (KBr)|| 3350, 2915, 1720 cm<sup>-1</sup> | ||
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| − | | '''<sup>13</sup>C-NMR''' ( | + | | '''<sup>13</sup>C-NMR''' (C<sub>5</sub>D<sub>5</sub>N, 22.5MHz)|| C-3) 89.5, (11) 47.8, (12) 122.9, (13) 144.7, (14) 135.8, (18) 48.6, (22) 38.7, (30) 177.3 '''GlcUA I''' (1) 105.0, (2) 84.4, (3) 76.3, (4) 72.6, (5) 77.4, (6) 170.1 '''GlcUA II''' (1)106.8, (2) 76.4, (3) 77.6, (4) 72.9, (5) 76.7, (6) 170.3 |
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<small>M. Yoshikawa et al., Chem.Pharm.Bull., 36, 3710 (1988).</small> | <small>M. Yoshikawa et al., Chem.Pharm.Bull., 36, 3710 (1988).</small> | ||
Latest revision as of 15:56, 9 February 2010
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 118536-86-0 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | Licoricesaponin B2.mol |
| Licoricesaponin B2 | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (3beta,20beta)-20-Carboxy-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid |
| Common Name |
|
| Symbol | |
| Formula | C42H64O15 |
| Exact Mass | 808.424521378 |
| Average Mass | 808.9485599999999 |
| SMILES | C(C1O)(C(O)=O)OC(OC(C7O)C(OC(C(O)=O)C(O)7)OC(C6)C( |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | |
| Solubility | |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | |
| IR Spectra | |
| NMR Spectra | |
| Chromatograms | |
[edit] NMR Data
[edit] Spectroscopic Data
| M.P. | 209 - 210 °C |
| IR (KBr) | 3400, 2950, 1720 cm-1 |
| M.P. | 169 - 172 °C |
| IR (KBr) | 3350, 2915, 1720 cm-1 |
| 13C-NMR (C5D5N, 22.5MHz) | C-3) 89.5, (11) 47.8, (12) 122.9, (13) 144.7, (14) 135.8, (18) 48.6, (22) 38.7, (30) 177.3 GlcUA I (1) 105.0, (2) 84.4, (3) 76.3, (4) 72.6, (5) 77.4, (6) 170.1 GlcUA II (1)106.8, (2) 76.4, (3) 77.6, (4) 72.9, (5) 76.7, (6) 170.3 |
M. Yoshikawa et al., Chem.Pharm.Bull., 36, 3710 (1988).
