Licoricesaponin K2
From Metabolomics.JP
(Difference between revisions)
(New page: {{Hierarchy|{{PAGENAME}}}} {{Metabolite |SysName=(3beta,4beta,20beta)-20-Carboxy-23-hydroxy-30-noroleana-11,13(18)-dien-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid...) |
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| '''IR''' (KBr)|| 3500-3100 (br), 2928, 1690, 1629, 1395, 1050 cm<sup>-1</sup> | | '''IR''' (KBr)|| 3500-3100 (br), 2928, 1690, 1629, 1395, 1050 cm<sup>-1</sup> | ||
|- | |- | ||
| − | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N, 500 MHz)|| 0.72 (s, | + | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N, 500 MHz)|| 0.72 (s, CH<sub>3</sub>), 0.88 (s, CH<sub>3</sub>), 1.07 (s, CH<sub>3</sub>), 1.33 (s, CH<sub>3</sub>), 1.37 (s, CH<sub>3</sub>), 1.45 (s, CH<sub>3</sub>), 1.47 (s, CH<sub>3</sub>), 3.50 (dd, ''J''=4.2, 9.6 Hz, H-3), 4.48 (d, ''J''=9.8 Hz, H-24A), 4.58 (d, ''J''=9.8 Hz, H-24B), 5.04 (d, ''J''=7.6 Hz, H-1 of GlcUA I), 5.54 (brd, ''J''=''ca.'' 12.0 Hz, H-11), 5.64 (d, ''J''=9.6 Hz, H-1 of GlcUA II), 6.52 (brd, ''J''=''ca.'' 12.0 Hz, H-12) |
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Latest revision as of 12:22, 9 February 2010
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 135815-61-1 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | Licoricesaponin K2.mol |
| Licoricesaponin K2 | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (3beta,4beta,20beta)-20-Carboxy-23-hydroxy-30-noroleana-11,13(18)-dien-3-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid |
| Common Name |
|
| Symbol | |
| Formula | C42H62O16 |
| Exact Mass | 822.4037859360001 |
| Average Mass | 822.93208 |
| SMILES | C(C(C)54)CC(C(C(C=CC(=C76)C(CCC(CCC(C7)(C)C(O)=O)6 |
| 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. | 207 - 209 °C |
| IR (KBr) | 3500-3100 (br), 2928, 1690, 1629, 1395, 1050 cm-1 |
| 1H-NMR (C5D5N, 500 MHz) | 0.72 (s, CH3), 0.88 (s, CH3), 1.07 (s, CH3), 1.33 (s, CH3), 1.37 (s, CH3), 1.45 (s, CH3), 1.47 (s, CH3), 3.50 (dd, J=4.2, 9.6 Hz, H-3), 4.48 (d, J=9.8 Hz, H-24A), 4.58 (d, J=9.8 Hz, H-24B), 5.04 (d, J=7.6 Hz, H-1 of GlcUA I), 5.54 (brd, J=ca. 12.0 Hz, H-11), 5.64 (d, J=9.6 Hz, H-1 of GlcUA II), 6.52 (brd, J=ca. 12.0 Hz, H-12) |
| M.P. | 179 - 181 °C |
| 13C-NMR (C5D5N, 22.5MHz) | C-3) 89.8, (11) 125.3, (12) 126.4, (13) 135.2, (14) 135.8, (18) 135.2, (22) 36.2, (24) 62.4, (29) 28.1, (30) 178.2 GlcUA I (1) 104.0, (2) 80.8, (3) 76.6, (4) 72.1, (5) 77.7, (6) 169.8 GlcUA II (1)104.5, (2) 76.6, (3) 77.0, (4) 72.1, (5) 77.4, (6) 169.8 |
M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1337 (1993).
