LBF21406CV04
From Metabolomics.JP
Upper classes
IDs and Links | |
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LipidBank | XPR8004 |
LipidMaps | LMFA03120004 |
CAS | |
KEGG | {{{KEGG}}} |
KNApSAcK | |
CDX file | |
MOL file | LBF21406CV04.mol |
clavulone IV<<8022>>/claviridenone-a<<8002/8006>> | |
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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 |
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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 -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 |