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 <<8042>>&&
|Common Name=&&4-epiclavulone III [[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>)<<8042>>
|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.<<8042>>
|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}}]]
|UV Spectra=<FONT FACE="Symbol">l</FONT><SUP><FONT SIZE=-1>E</FONT></SUP><SUP><FONT SIZE=-1>t</FONT></SUP><SUP><FONT SIZE=-1>O</FONT></SUP><SUP><FONT SIZE=-1>H</FONT></SUP><SUB><FONT SIZE=-1>m</FONT></SUB><SUB><FONT SIZE=-1>a</FONT></SUB><SUB><FONT SIZE=-1>x</FONT></SUB> 229 nm(log <FONT FACE="Symbol">e</FONT>4.23),295 nm(log <FONT FACE="Symbol">e</FONT>4.14)<<8042>>
|UV Spectra=<FONT FACE="Symbol">l</FONT><SUP><FONT SIZE=-1>E</FONT></SUP><SUP><FONT SIZE=-1>t</FONT></SUP><SUP><FONT SIZE=-1>O</FONT></SUP><SUP><FONT SIZE=-1>H</FONT></SUP><SUB><FONT SIZE=-1>m</FONT></SUB><SUB><FONT SIZE=-1>a</FONT></SUB><SUB><FONT SIZE=-1>x</FONT></SUB> 229 nm(log <FONT FACE="Symbol">e</FONT>4.23),295 nm(log <FONT FACE="Symbol">e</FONT>4.14)[[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}}]]
|IR Spectra=<FONT FACE="Symbol">n</FONT><SUP><FONT SIZE=-1>f</FONT></SUP><SUP><FONT SIZE=-1>i</FONT></SUP><SUP><FONT SIZE=-1>l</FONT></SUP><SUP><FONT SIZE=-1>m</FONT></SUP><SUB><FONT SIZE=-1>m</FONT></SUB><SUB><FONT SIZE=-1>a</FONT></SUB><SUB><FONT SIZE=-1>x</FONT></SUB>1738,1698 and 1229cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP><<8042>>
|IR Spectra=<FONT FACE="Symbol">n</FONT><SUP><FONT SIZE=-1>f</FONT></SUP><SUP><FONT SIZE=-1>i</FONT></SUP><SUP><FONT SIZE=-1>l</FONT></SUP><SUP><FONT SIZE=-1>m</FONT></SUP><SUB><FONT SIZE=-1>m</FONT></SUB><SUB><FONT SIZE=-1>a</FONT></SUB><SUB><FONT SIZE=-1>x</FONT></SUB>1738,1698 and 1229cm<SUP><FONT SIZE=-1>-</FONT></SUP><SUP><FONT SIZE=-1>1</FONT></SUP>[[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}}]]
|NMR Spectra=<SUP><FONT SIZE=-1>1</FONT></SUP>H-NMR(500MHz,CDCl<SUB><FONT SIZE=-1>3</FONT></SUB>)<FONT FACE="Symbol">d</FONT>ppm0.88(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).<<8042>> <SUP><FONT SIZE=-1>1</FONT></SUP><SUP><FONT SIZE=-1>3</FONT></SUP>C-NMR(125MHz,CDCl<SUB><FONT SIZE=-1>3</FONT></SUB>)<FONT FACE="Symbol">d</FONT>ppm14.0,21.0,21.7,22.5,27.4,29.0,29.2,29.7,31.5,35.6,51.7,72.4,85.2,121.3,126.3,133.4,134.7,135.6,136.7,141.0,156.1,169.7,170.2,173.2,194.1.<<8042>>
|NMR Spectra=<SUP><FONT SIZE=-1>1</FONT></SUP>H-NMR(500MHz,CDCl<SUB><FONT SIZE=-1>3</FONT></SUB>)<FONT FACE="Symbol">d</FONT>ppm0.88(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).[[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}}]] <SUP><FONT SIZE=-1>1</FONT></SUP><SUP><FONT SIZE=-1>3</FONT></SUP>C-NMR(125MHz,CDCl<SUB><FONT SIZE=-1>3</FONT></SUB>)<FONT FACE="Symbol">d</FONT>ppm14.0,21.0,21.7,22.5,27.4,29.0,29.2,29.7,31.5,35.6,51.7,72.4,85.2,121.3,126.3,133.4,134.7,135.6,136.7,141.0,156.1,169.7,170.2,173.2,194.1.[[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 00:00, 12 December 2008


Upper classes: LB LBF



IDs and Links
LipidBank XPR8043
LipidMaps LMFA03120024
CAS
KEGG {{{KEGG}}}
KNApSAcK {{{KNApSAcK}}}
mol LBF20406CV04
4-epiclavulone III IwashimaMet al.
LBF20406CV04.png
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
Biospecies ID Compound Name Reference Comment
n.a. LBF20406CV04 See above. Iwashima_M et al. 1999
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