LBF21406CV13
From Metabolomics.JP
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{{Metabolite | {{Metabolite | ||
|LipidBank=XPR8013 | |LipidBank=XPR8013 | ||
Latest revision as of 09:00, 1 October 2008
Upper classes
| IDs and Links | |
|---|---|
| LipidBank | XPR8013 |
| LipidMaps | LMFA03120013 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | |
| CDX file | |
| MOL file | LBF21406CV13.mol |
| bromovulone I <<8028>> | |
|---|---|
| |
| Structural Information | |
| Systematic Name | methyl (5Z,7E) -7- [ (R) -4-bromo-2-hydroxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate |
| Common Name |
|
| Symbol | |
| Formula | C21H29BrO4 |
| Exact Mass | 424.12492201599997 |
| Average Mass | 425.35655999999994 |
| SMILES | C(CC=CC[C@](O)(C(=CC=CCCCC(OC)=O)1)C=C(C1=O)Br)CCC |
| Physicochemical Information | |
| Melting Point | |
| Boiling Point | |
| Density | |
| Optical Rotation | |
| Reflactive Index | [a]D +6.0°(C 0.05, MeOH)(Yamada Yasuji) |
| Solubility | Bromovulone I is soluble in MeOH, EtOH, CHCl3, or hexane. |
| Spectral Information | |
| Mass Spectra | EIMS m/z 424 and 426 (1:1)<<8028>> |
| UV Spectra | lEtOHmax 247 nm(e12000),312 nm(e12000)<<8028>> |
| IR Spectra | nmax(CHCl3)3300,1730, 1700, and 1630cm-1<<8028>> |
| NMR Spectra | 1H-NMR(400MHz,CDCl3)dppm0.89(3H,t,J=7.2Hz),1.30(6H,m),1.80(2H,quint.,J=7.4Hz),1.98(2H,brq,J=7.0Hz),2.36(2H,t,J=7.4Hz),2.42(2H,m),2.66(1H,brdd,J=7.8,14.9Hz),2.81(1H,brdd,J=7.6,14.9Hz),3.69(3H,s),5.22(1H,brtd,J=7.8,11.0Hz),5.55(1H,brtd,J=7.0,11.0Hz),6.11(1H,brtd,J=7.3,10.9Hz),6.77(1H,brdd,J=10.9,12.6Hz),7.35(1H,d,J=12.6Hz),7.43(1H,d,J=0.5Hz).<<8028>> |
| Chromatograms | |
