LBF21406CV07
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8007 | |LipidBank=XPR8007 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8007 |
| LipidMaps | LMFA03120007 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV07.mol |
| 20-acetoxyclavulone III <<8024>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (4R,5E,7Z) -4-acetoxy-7- [ (S) -2-acetoxy-2- [ (Z) -7-acetoxy-2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate |
| Common Name |
|
| Symbol | |
| Formula | C27H36O9 |
| Exact Mass | 504.23593274999996 |
| Average Mass | 504.56934 |
| SMILES | C(C[C@](OC(C)=O)(C=1)C(=CC=C[C@@H](CCC(=O)OC)OC(C) |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D +26.4°(C 0.86, CHCl3)<<8024>> |
| Solubility | 20-Acetoxyclavulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | lmax(EtOH) 230 nm(e12400),295 nm(e12100)<<8024>> |
| IR Spectra | nmax(film)1730,1695,1640,and 1235cm-1<<8024>> |
| NMR Spectra | 1H-NMR(270MHz,CDCl3)dppm2.02(3H,s),2.05(3H,s),2.10(3H,s),2.39(2H,t,J=7.6Hz),2.62(1H,dd,J=7.6,14.2Hz),2.87(1H,dd,J=7.3,14.2Hz),3.68(3H,s),4.04(2H,t,J=6.9Hz),5.21(1H,m),5.44(1H,q,J=5.9Hz),5.51(1H,m),6.03(1H,dd,J=5.9,15.5Hz),6.36(1H,d,J=6.3Hz),6.52(1H,d,J=11.2Hz),7.50(1H,d,J=6.3Hz),7.47(1H,dd,J=11.2,15.5Hz).<<8024>>13C-NMR(67.8MHz,CDCl3)dppm21.0(q,2C),21.7(q),25.6(t),27.3(t),28.5(t),29.0(t),29.2(t),29.8(t),35.6(t),51.7(q),64.4(t),72.5(d),85.2(s),121.8(d),126.4(d),133.5(d),134.2(d),135.6(s),136.9(d),141.1(d),156.0(d),169.9(s),170.1(s),171.2(s),173.1(s),194.0(s).<<8024>> |
| Chromatograms | |
