LBF20406CV04: Difference between revisions
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|LipidMaps=LMFA03120024 | |LipidMaps=LMFA03120024 | ||
|SysName=methyl (4R,5E,7Z) -4-acetoxy-7- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate | |SysName=methyl (4R,5E,7Z) -4-acetoxy-7- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate | ||
|Common Name=&&4-epiclavulone III&& | |Common Name=&&4-epiclavulone III&&methyl (4R,5E,7Z) -4-acetoxy-7- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate&& | ||
|Reflactive=[<FONT FACE="Symbol">a</FONT>]<SUB><FONT SIZE=-1>D</FONT></SUB> -10.0°(C 0.06, CHCl<SUB><FONT SIZE=-1>3</FONT></SUB>)[[Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884}}]] | |Reflactive=[<FONT FACE="Symbol">a</FONT>]<SUB><FONT SIZE=-1>D</FONT></SUB> -10.0°(C 0.06, CHCl<SUB><FONT SIZE=-1>3</FONT></SUB>)[[Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884}}]] | ||
|Mass Spectra=EIMS m/z 446 (M<SUP><FONT SIZE=-1>+</FONT></SUP>). HREIMS m/z 446.2328 for C<SUB><FONT SIZE=-1>2</FONT></SUB><SUB><FONT SIZE=-1>5</FONT></SUB>H<SUB><FONT SIZE=-1>3</FONT></SUB><SUB><FONT SIZE=-1>4</FONT></SUB>O<SUB><FONT SIZE=-1>7</FONT></SUB> (M<SUP><FONT SIZE=-1>+</FONT></SUP>), calcd 446.2305.[[Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884}}]] | |Mass Spectra=EIMS m/z 446 (M<SUP><FONT SIZE=-1>+</FONT></SUP>). HREIMS m/z 446.2328 for C<SUB><FONT SIZE=-1>2</FONT></SUB><SUB><FONT SIZE=-1>5</FONT></SUB>H<SUB><FONT SIZE=-1>3</FONT></SUB><SUB><FONT SIZE=-1>4</FONT></SUB>O<SUB><FONT SIZE=-1>7</FONT></SUB> (M<SUP><FONT SIZE=-1>+</FONT></SUP>), calcd 446.2305.[[Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884|{{RelationTable/GetFirstAuthor|Reference:Iwashima_M:Okamoto_K:Miyai_Y:Iguchi_K:,Chem. Pharm. Bull. (Tokyo),1999,47,884}}]] |
Revision as of 00:01, 20 December 2008
IDs and Links | |
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LipidBank | XPR8043 |
LipidMaps | LMFA03120024 |
CAS | |
KEGG | {{{KEGG}}} |
KNApSAcK | {{{KNApSAcK}}} |
mol | LBF20406CV04 |
4-epiclavulone III | |
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Structural Information | |
methyl (4R,5E,7Z) -4-acetoxy-7- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate | |
| |
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=CCCCCC)C=CC1=O |
Physicochemical Information | |
Spectral Information | |
Mass Spectra | EIMS m/z 446 (M+). HREIMS m/z 446.2328 for C25H34O7 (M+), calcd 446.2305. IwashimaMet al. |
UV Spectra | lEtOHmax 229 nm(log e4.23),295 nm(log e4.14) IwashimaMet al. |
IR Spectra | nfilmmax1738,1698 and 1229cm-1 IwashimaMet al. |
NMR Spectra | 1H-NMR(500MHz,CDCl3)dppm0.88(3H,t,J=7.1Hz),1.21-1.34(6H,m),1.94(2H,q,J=7.3Hz),1.99-2.07(2H,m),2.03(3H,s),2.09(3H,s),2.40(2H,t,J=7.4Hz),2.63(1H,dd,J=7.3,14.2Hz),2.87(1H,dd,J=8.1,14.2Hz),3.68(3H,s),5.21(1H,ddd,J=7.3,8.1,10.9Hz),5.45(1H,dd,J=5.4,5.8Hz),5.53(1H,dt,J=7.3,10.9Hz),6.01(1H,dd,J=5.4,15.6Hz),6.35(1H,d,J=6.1Hz),6.51(1H,d,J=11.3Hz),7.51(1H,d,J=6.1Hz),7.73(1H,ddd,J=1.3,11.3,15.6Hz). IwashimaMet al. 13C-NMR(125MHz,CDCl3)dppm14.0,21.0,21.7,22.5,27.4,29.0,29.2,29.7,31.5,35.6,51.7,72.4,85.2,121.3,126.3,133.4,134.7,135.6,136.7,141.0,156.1,169.7,170.2,173.2,194.1. IwashimaMet al. |
Other Spectra | |
Chromatograms |
Reported Metabolites, References | ||||||||||
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