LBF20306CV01
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8040 | |LipidBank=XPR8040 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8040 |
| LipidMaps | LMFA03120021 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20306CV01.mol |
| preclavulone lactone I <<8041>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (R) -4-{ (Z) -3- [ (1R,2S) -2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenyl ] -1-propenyl}-4-butanolide |
| Common Name |
|
| Symbol | |
| Formula | C20H28O3 |
| Exact Mass | 316.203844762 |
| Average Mass | 316.43452 |
| SMILES | C(CC=CC[C@@H]([C@@H]1CC=C[C@@H](C2)OC(=O)C2)C=CC(= |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D -168.0°<<8041>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | HRFABMS m/z 316.2028 for C20H28O3 (M+), calcd 316.2038.<<8041>> |
| UV Spectra | lCH3CN&max 215 nm(e5740)<<8041>> |
| IR Spectra | n 1775 and 1706cm-1<<8041>> |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.89(3H,t,J=7.5Hz),1.2-1.4(6H,m),1.92(1H,dtd,8.4,9.7,12.9Hz),2.01(2H,brq,J=7.3Hz),2.11(1H,dt,J=2.3,5.9),2.27(1H,brtd,J=7.0,14.5Hz),2.32(1H,brtd,J=7.1,14.5Hz),2.41(1H,qd,J=6.6,12.9Hz),2.52(2H,m),2.57(2H,dd,J=6.6,9.7Hz),2.72(1H,qt,J=2.3,7.0Hz),5.27(1H,dt,J=6.6,8.4Hz),5.36(1H,brtd,J=7.1,10.8Hz),5.53(1H,dd,J=8.4,11.1Hz),5.54(1H,m),5.56(1H,td,J=7.2,11.1Hz),6.16(1H,dd,J=2.3,5.1Hz),7.60(1H,dd,J=2.3,5.8Hz).<<8041>> 13C-NMR(125MHz,CDCl3)dppm14.0,22.5,27.3,27.5,28.9,29.1,29.2,31.3,31.5,46.3,50.3,76.0,125.2,129.9,130.9,133.1,133.4,167.2,177.0,210.6<<8041>> |
| Chromatograms | |
