LBF20306CV02
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8041 | |LipidBank=XPR8041 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8041 |
| LipidMaps | LMFA03120022 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF20306CV02.mol |
| preclavulone lactone II <<8041>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | (R) -4-{ (E) -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 -110°<<8041>> |
| Solubility | |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | |
| IR Spectra | |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.89(3H,t,J=7.2Hz),1.2-1.4(6H,m),1.96(1H,m),2.00(2H,brq,J=7.3Hz),2.11(1H,m),2.27(1H,m),2.32(1H,m),2.37(1H,m),2.50(2H,m),2.52(2H,m),2.67(1H,qt,J=2.4,7.0Hz),4.89(1H,q,J=6.7Hz),5.33(1H,brtd,J=7.8,10.9Hz),5.52(1H,brtd,J=7.3,10.9Hz),5.58(1H,brdd,J=6.7,15.2Hz),5.76(1H,brtd,J=7.7,15.2Hz),6.15(1H,dd,J=2.4,5.8Hz),7.58(1H,dd,J=2.4,5.8Hz).<<8041>> 13C-NMR(125MHz,CDCl3)dppm14.0,22.5,27.3,28.5,28.7,29.2,31.3,31.5,33.1,46.9,50.2,80.4,125.2,130.1,131.5,133.0,133.1,166.9,176.8,210.6<<8041>> |
| Chromatograms | |
