LBF20306CV01: Difference between revisions
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|LipidMaps=LMFA03120021 | |LipidMaps=LMFA03120021 | ||
|SysName= (R) -4-{ (Z) -3- [ (1R,2S) -2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenyl ] -1-propenyl}-4-butanolide | |SysName= (R) -4-{ (Z) -3- [ (1R,2S) -2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenyl ] -1-propenyl}-4-butanolide | ||
|Common Name=&&preclavulone lactone I&& (R) -4-{ (Z) -3- [ (1R,2S) -2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenyl ] -1-propenyl}-4-butanolide&& | |Common Name=&&preclavulone lactone I&&(R) -4-{ (Z) -3- [ (1R,2S) -2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenyl ] -1-propenyl}-4-butanolide&& | ||
|Reflactive=[<FONT FACE="Symbol">a</FONT>]<SUB><FONT SIZE=-1>D</FONT></SUB> -168.0°[[Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319}}]] | |Reflactive=[<FONT FACE="Symbol">a</FONT>]<SUB><FONT SIZE=-1>D</FONT></SUB> -168.0°[[Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319}}]] | ||
|Mass Spectra=HRFABMS m/z 316.2028 for C<SUB><FONT SIZE=-1>2</FONT></SUB><SUB><FONT SIZE=-1>0</FONT></SUB>H<SUB><FONT SIZE=-1>2</FONT></SUB><SUB><FONT SIZE=-1>8</FONT></SUB>O<SUB><FONT SIZE=-1>3</FONT></SUB> (M<SUP><FONT SIZE=-1>+</FONT></SUP>), calcd 316.2038.[[Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319}}]] | |Mass Spectra=HRFABMS m/z 316.2028 for C<SUB><FONT SIZE=-1>2</FONT></SUB><SUB><FONT SIZE=-1>0</FONT></SUB>H<SUB><FONT SIZE=-1>2</FONT></SUB><SUB><FONT SIZE=-1>8</FONT></SUB>O<SUB><FONT SIZE=-1>3</FONT></SUB> (M<SUP><FONT SIZE=-1>+</FONT></SUP>), calcd 316.2038.[[Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Watanabe_K:Iguchi_K:,Tetrahedron Lett.,1997,38,8319}}]] | ||
Revision as of 00:02, 20 December 2008
| IDs and Links | |
|---|---|
| LipidBank | XPR8040 |
| LipidMaps | LMFA03120021 |
| CAS | |
| KEGG | {{{KEGG}}} |
| KNApSAcK | {{{KNApSAcK}}} |
| mol | LBF20306CV01 |
| preclavulone lactone I | |
|---|---|
| |
| Structural Information | |
| (R) -4-{ (Z) -3- [ (1R,2S) -2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenyl ] -1-propenyl}-4-butanolide | |
| |
| Formula | C20H28O3 |
| Exact Mass | 316.203844762 |
| Average Mass | 316.43452 |
| SMILES | C(CC=CC[C@@H]([C@@H]1CC=C[C@@H](C2)OC(=O)C2)C=CC(=O)1)CCC |
| Physicochemical Information | |
| Spectral Information | |
| Mass Spectra | HRFABMS m/z 316.2028 for C20H28O3 (M+), calcd 316.2038. IwashimaMet al. |
| UV Spectra | lCH3CN&max 215 nm(e5740) IwashimaMet al. |
| IR Spectra | n 1775 and 1706cm-1 IwashimaMet al. |
| NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.89(3H,t,J=7.5Hz),1.2-1.4(6H,m),1.92(1H,dtd,8.4,9.7,12.9Hz),2.01(2H,brq,J=7.3Hz),2.11(1H,dt,J=2.3,5.9),2.27(1H,brtd,J=7.0,14.5Hz),2.32(1H,brtd,J=7.1,14.5Hz),2.41(1H,qd,J=6.6,12.9Hz),2.52(2H,m),2.57(2H,dd,J=6.6,9.7Hz),2.72(1H,qt,J=2.3,7.0Hz),5.27(1H,dt,J=6.6,8.4Hz),5.36(1H,brtd,J=7.1,10.8Hz),5.53(1H,dd,J=8.4,11.1Hz),5.54(1H,m),5.56(1H,td,J=7.2,11.1Hz),6.16(1H,dd,J=2.3,5.1Hz),7.60(1H,dd,J=2.3,5.8Hz). IwashimaMet al. 13C-NMR(125MHz,CDCl3)dppm14.0,22.5,27.3,27.5,28.9,29.1,29.2,31.3,31.5,46.3,50.3,76.0,125.2,129.9,130.9,133.1,133.4,167.2,177.0,210.6 IwashimaMet al. |
| Other Spectra | |
| Chromatograms | |
| Reported Metabolites, References | ||||||||||
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