LBF20406CV04: Difference between revisions

Revision as of 02:37, 18 December 2008

Upper classes: LB LBF

4-epiclavulone III

Structural Information
	methyl (4R,5E,7Z) -4-acetoxy-7- [ (R) -2-acetoxy-2- [ (Z) -2-octenyl ] -5-oxo-3-cyclopentenylidene ] -5-heptenoate
	4-epiclavulone III

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. Iwashima_Met al.
UV Spectra	l^E^t^O^H_m_a_x 229 nm(log e4.23),295 nm(log e4.14) Iwashima_Met al.
IR Spectra	n^fⁱ^l^m_m_a_x1738,1698 and 1229cm^-¹ Iwashima_Met 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). Iwashima_Met 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. Iwashima_Met al.
Other Spectra
Chromatograms

Reported Metabolites, References

Biospecies	ID	Compound Name	Reference	Comment
n.a.	LBF20406CV04	See above.	Iwashima_M et al. 1999

@@ Line 5: / Line 5: @@
 |LipidMaps=LMFA03120024
 |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 [[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}}]]&&
+|Common Name=&&4-epiclavulone III&&
 |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}}]]