LBF21406CV04
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8004 | |LipidBank=XPR8004 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8004 |
| LipidMaps | LMFA03120004 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV04.mol |
| clavulone IV<<8022>>/claviridenone-a<<8002/8006>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (4R,5Z,7Z) -4-acetoxy-7- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate |
| Common Name |
|
| Symbol | |
| Formula | C25H34O7 |
| Exact Mass | 446.230453442 |
| Average Mass | 446.53326000000004 |
| SMILES | O(C(C)=O)[C@@](C1=CC=C[C@@H](CCC(OC)=O)OC(C)=O)(CC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D -80.0°(CHCl3)<<8022>> |
| Solubility | Clavulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | |
| UV Spectra | lmax(EtOH) 230 nm(e10600),295 nm(e9900)<<8022>> |
| IR Spectra | nmax(film)1730,1695,1640,and 1240cm-1<<8022>> |
| NMR Spectra | 1H-NMR(270MHz,CDCl3)dppm0.88(3H,t,J=6.9Hz),2.03(3H,s),2.07(3H,s),2.36(2H,t,J=7.5Hz),2.65(1H,dd,J=7.3,14.2Hz),2.83(1H,dd,J=8,14.2Hz),3.68(3H,s),5.27(1H,m),5.52(1H,m),5.73(1H,t,J=10.6Hz),5.83(1H,m),6.39(1H,d,J=5.9Hz),7.02(1H,d,J=12.5Hz),7.49(1H,d,J=5.9Hz),7.61(1H,t,J=11.5Hz).(Yamada Yasuji)13C-NMR(67.8MHz,CDCl3)dppm14.0(q),21.1(q),21.6(q),22.5(t),27.4(t),29.1(t),29.6(t),29.8(t),31.5(t),36.1(t),51.7(q),68.1(d),85.0(s),121.5(d),126.0(d),127.9(d),134.8(d),136.5(d),136.6(d),137.0(s),156.7(d),169.9(s),170.1(s),172.9(s),194.2(s).(Yasuji Yamada) |
| Chromatograms | |
