LBF21406CV07

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{{Metabolite
 
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|LipidBank=XPR8007

Latest revision as of 09:00, 1 October 2008



Upper classes



20-acetoxyclavulone III <<8024>>
LBF21406CV07.png
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
  • 20-acetoxyclavulone III <<8024>>
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)=O)C(=O)C1)=CCCCCCOC(C)=O
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




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