LBF21406CV06
From Metabolomics.JP
Upper classes
IDs and Links | |
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LipidBank | XPR8006 |
LipidMaps | LMFA03120006 |
CAS | |
KEGG | {{{KEGG}}} |
KNApSAcK | |
CDX file | |
MOL file | LBF21406CV06.mol |
20-acetoxyclavulone II <<8024>> | |
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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 |
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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 |