LBF21406CV06
From Metabolomics.JP
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8006 |
| LipidMaps | LMFA03120006 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV06.mol |
| 20-acetoxyclavulone II <<8024>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (4R,5E,7E) -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 +3.7°(C 0.54, CHCl3)<<8024>> |
| Solubility | 20-Acetoxyclavulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | lmax(EtOH) 230 nm(e14200),292 nm(e18700)<<8024>> |
| IR Spectra | nmax(film)1730,1700,1640,and 1235cm-1<<8024>> |
| NMR Spectra | 1H-NMR(270MHz,CDCl3)dppm2.05(3H,s),2.07(3H,s),2.08(3H,s),2.38(2H,t,J=7.3Hz),2.69(1H,dd,J=7.6,16Hz),2.87(1H,dd,J=7.3,16Hz),3.68(3H,s),4.04(2H,t,J=6.9Hz),5.20(1H,m),5.41(1H,q,J=7Hz),5.51(1H,dt,J=11,7.3Hz),6.03(1H,dd,J=7,14.8Hz),6.41(1H,d,J=6.9Hz),6.74(1H,dd,J=12.2,14.8Hz),6.86(1H,d,J=12.2Hz),7.47(1H,d,J=5.9Hz).<<8024>>13C-NMR(67.8MHz,CDCl3)dppm21.0(q,2C),21.2(q),25.6(t),27.3(t),28.5(t),29.2(t,2C),29.5(t),36.0(t),51.8(q),64.4(t),72.8(d),85.0(s),121.5(d),126.8(d),129.3(d),134.5(d),135.0(d),136.8(s),141.3(d),158.1(d),169.5(s),169.9(s),171.2(s),172.9(s),193.3(s).<<8024>> |
| Chromatograms | |
