LBF15306CV01
From Metabolomics.JP
Upper classes
IDs and Links | |
---|---|
LipidBank | XPR8044 |
LipidMaps | LMFA03120025 |
CAS | |
KEGG | {{{KEGG}}} |
KNApSAcK | |
CDX file | |
MOL file | LBF15306CV01.mol |
clavirin I <<8043>> | |
---|---|
Structural Information | |
Systematic Name | (Z) -2- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] acetaldehyde |
Common Name |
|
Symbol | |
Formula | C17H22O4 |
Exact Mass | 290.151809192 |
Average Mass | 290.35418 |
SMILES | CCCCCC=CC[C@](OC(C)=O)(C=1)C(=CC=O)C(=O)C1 |
Physicochemical Information | |
Melting Point | |
Boiling Point | |
Density | |
Optical Rotation | |
Reflactive Index | [a]D -17.1°(C 0.48, CHCl3)<<8043>> |
Solubility | |
Spectral Information | |
Mass Spectra | HREIMS m/z 230.1298 for C15H18O2 (M+-CH3CO2H), calcd 230.1307.<<8043>> |
UV Spectra | |
IR Spectra | nfilmmax1735,1714,1682, and 1227cm-1<<8043>> |
NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.20-1.36(6H,m),1.96(2H,brq,J=7.1Hz),2.05(3H,s),2.68(1H,dd,J=7.7,14.6Hz),2.77(1H,dd,J=7.4,14.6Hz),5.23(1H,dt,J=7.1,10.9Hz),5.59(1H,ddd,J=7.4,7.7,10.9Hz),6.21(1H,d,J=7.6Hz),6.49(1H,d,J=6.2Hz),7.56(1H,d,J=6.2Hz),10.79(1H,d,J=7.6Hz).<<8043>> 13C-NMR(125MHz,CDCl3)dppm14.0,21.3,22.5,27.4,29.0,31.4,36.0,83.5,120.1,129.9,136.0,136.1,150.2,169.5,11.7,192.9.<<8043>> |
Chromatograms |