LBF21406CV02
From Metabolomics.JP
Upper classes
IDs and Links | |
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LipidBank | XPR8002 |
LipidMaps | LMFA03120002 |
CAS | |
KEGG | {{{KEGG}}} |
KNApSAcK | |
CDX file | |
MOL file | LBF21406CV02.mol |
clavulone II<<8001/8003>>/claviridenone-c<<8002/8006>> | |
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Structural Information | |
Systematic Name | methyl (4R,5E,7E) -4-acetoxy-7- [ (S) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate |
Common Name |
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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 +10.9°(C 0.35, CHCl3)<<8001>> |
Solubility | Clavulones are soluble in MeOH, EtOH, CHCl3, or hexane. |
Spectral Information | |
Mass Spectra | |
UV Spectra | lmax(EtOH) 230 nm(e14500),292 nm(e19300) <<8001>> |
IR Spectra | nmax(film)1730,1700,1640,and 1230cm-1<<8001>> |
NMR Spectra | 1H-NMR(270MHz,CDCl3)dppm0.88(3H,t,J=6.9Hz),2.07(3H,s),2.08(3H,s),2.38(2H,t,J=7.5Hz),2.69(1H,dd,J=8,14.5Hz),2.88(1H,dd,J=7,14.5Hz),3.68(3H,s),5.22(1H,m),5.52(1H,dt,J=10.9,8Hz),5.42(1H,q,J=7Hz),6.02(1H,dd,J=7,14.5Hz),6.41(1H,d,J=6.3Hz),6.75(1H,dd,J=11.6,14.5Hz),6.87(1H,d,J=11.6Hz),7.47(1H,d,J=6.3Hz).<<8001>>13C-NMR(67.8MHz,CDCl3)dppm14.0(q),21.0(q),21.2(q),22.5(t),27.4(t),29.1(t),29.1(t),29.6(t),31.5(t),36.0(t),51.8(q),72.8(d),85.1(s),121.1(d),126.9(d),129.3(d),135.0(d),137.0(s),141.3(d),158.1(d),169.5(s),169.9(s),172.9(s),193.4(s).<<8001>> |
Chromatograms |