Licoricesaponin L3
From Metabolomics.JP
(Difference between revisions)
(New page: {{Hierarchy|{{PAGENAME}}}} {{Metabolite |SysName=(3beta,4beta,20beta,22beta)-22-(Acetyloxy)-20-carboxy-23-hydroxy-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-alpha-L-a...) |
(→Spectroscopic Data) |
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| '''IR''' (KBr || 3650-3100 (br), 2912, 1704 (br), 1658, 1622, 1382, 1048 cm<sup>-1</sup> | | '''IR''' (KBr || 3650-3100 (br), 2912, 1704 (br), 1658, 1622, 1382, 1048 cm<sup>-1</sup> | ||
|- | |- | ||
| − | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N+D<sub>2</sub>O, 500 MHz)|| 0.92 (s, | + | | '''<sup>1</sup>H-NMR''' (C<sub>5</sub>D<sub>5</sub>N+D<sub>2</sub>O, 500 MHz)|| 0.92 (s, CH<sub>3</sub>), 0.93 (s, CH<sub>3</sub>), 0.99 (s, CH<sub>3</sub>), 1.32 (s, CH<sub>3</sub>), 1.33 (s, CH<sub>3</sub>), 1.44 (s, CH<sub>3</sub>), 1.74 (d, ''J''=6.1 Hz, 3xH-6 of Rha), 2.02 (s, OCOCH<sub>3</sub>), 3.42 (dd, ''J''=3.6, 12.0 Hz, H-3), 4.95 (d, ''J''=7.6 Hz, H-1 of GlcUA), 5.52 (d, ''J''=7.3 Hz, H-1 of Ara), 5.54 (brs, H-12), 6.15 (brs, H-1 of Rha) |
|- | |- | ||
| '''<sup>13</sup>C-NMR''' (C<sub>5</sub>D<sub>5</sub>N+D<sub>2</sub>O, 125MHz)|| C-1) 38.7, (2) 26.3, (3) 91.0, (4) 44.0, (5) 56.1, (6) 18.8, (7) 32.9, (8) 40.1, (9) 47.7, (10) 36.2, (11) 24.0, (12) 124.7, (13) 144.1, (14) 41.9, (15) 26.6, (16) 27.8, (17) 37.5, (18) 44.2, (19) 40.8, (20) 29.8, (21) 41.7, (22) 78.1, (23) 22.9, (24) 63.4, (25) 15.7, (26)16.8, (27) 26.3, (28) 26.6, (29) 29.8, (30) 179.4 '''GlcUA''' (1) 105.4, (2) 78.1, (3) 75.8, (4) 72.6, (5) 77.6, (6) 172.2 '''Ara''' (1)102.2, (2) 78.1, (3) 76.7, (4) 70.7, (5) 66.8 '''Rha''' (1) 101.8, (2) 72.3, (3) 73.9, (4) 74.4, (5) 69.4, (6) 18.5 | | '''<sup>13</sup>C-NMR''' (C<sub>5</sub>D<sub>5</sub>N+D<sub>2</sub>O, 125MHz)|| C-1) 38.7, (2) 26.3, (3) 91.0, (4) 44.0, (5) 56.1, (6) 18.8, (7) 32.9, (8) 40.1, (9) 47.7, (10) 36.2, (11) 24.0, (12) 124.7, (13) 144.1, (14) 41.9, (15) 26.6, (16) 27.8, (17) 37.5, (18) 44.2, (19) 40.8, (20) 29.8, (21) 41.7, (22) 78.1, (23) 22.9, (24) 63.4, (25) 15.7, (26)16.8, (27) 26.3, (28) 26.6, (29) 29.8, (30) 179.4 '''GlcUA''' (1) 105.4, (2) 78.1, (3) 75.8, (4) 72.6, (5) 77.6, (6) 172.2 '''Ara''' (1)102.2, (2) 78.1, (3) 76.7, (4) 70.7, (5) 66.8 '''Rha''' (1) 101.8, (2) 72.3, (3) 73.9, (4) 74.4, (5) 69.4, (6) 18.5 | ||
|} | |} | ||
<small>M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1567 (1993).</small> | <small>M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1567 (1993).</small> | ||
Latest revision as of 12:23, 9 February 2010
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | [1] |
| LipidMaps | [2] |
| CAS | 156500-46-8 |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | Licoricesaponin L3.mol |
| Licoricesaponin L3 | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (3beta,4beta,20beta,22beta)-22-(Acetyloxy)-20-carboxy-23-hydroxy-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-alpha-L-arabinopyranosyl-(1-2)-beta-D-glucopyranosiduronic acid |
| Common Name |
|
| Symbol | |
| Formula | C49H76O20 |
| Exact Mass | 984.4929948719999 |
| Average Mass | 985.11574 |
| SMILES | O(C1OC(C(O)8)C(OCC8O)OC(C(OC(C3)C(C(C7)C(C)(C(C(C7 |
| 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. | 233 - 234 °C |
| IR (KBr | 3650-3100 (br), 2912, 1704 (br), 1658, 1622, 1382, 1048 cm-1 |
| 1H-NMR (C5D5N+D2O, 500 MHz) | 0.92 (s, CH3), 0.93 (s, CH3), 0.99 (s, CH3), 1.32 (s, CH3), 1.33 (s, CH3), 1.44 (s, CH3), 1.74 (d, J=6.1 Hz, 3xH-6 of Rha), 2.02 (s, OCOCH3), 3.42 (dd, J=3.6, 12.0 Hz, H-3), 4.95 (d, J=7.6 Hz, H-1 of GlcUA), 5.52 (d, J=7.3 Hz, H-1 of Ara), 5.54 (brs, H-12), 6.15 (brs, H-1 of Rha) |
| 13C-NMR (C5D5N+D2O, 125MHz) | C-1) 38.7, (2) 26.3, (3) 91.0, (4) 44.0, (5) 56.1, (6) 18.8, (7) 32.9, (8) 40.1, (9) 47.7, (10) 36.2, (11) 24.0, (12) 124.7, (13) 144.1, (14) 41.9, (15) 26.6, (16) 27.8, (17) 37.5, (18) 44.2, (19) 40.8, (20) 29.8, (21) 41.7, (22) 78.1, (23) 22.9, (24) 63.4, (25) 15.7, (26)16.8, (27) 26.3, (28) 26.6, (29) 29.8, (30) 179.4 GlcUA (1) 105.4, (2) 78.1, (3) 75.8, (4) 72.6, (5) 77.6, (6) 172.2 Ara (1)102.2, (2) 78.1, (3) 76.7, (4) 70.7, (5) 66.8 Rha (1) 101.8, (2) 72.3, (3) 73.9, (4) 74.4, (5) 69.4, (6) 18.5 |
M. Yoshikawa et al., Chem.Pharm.Bull., 41, 1567 (1993).
