John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=AS3L2b9TTci SpectraBase Spectrum ID=KxbNbcTysoq

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METHYL_27-O-CIS-CAFFEOYL-CYLICODISCATE
SpectraBase Compound ID AS3L2b9TTci
InChI InChI=1S/C40H56O7/c1-24(2)26-14-19-39(35(45)46-7)20-21-40(23-47-33(44)13-9-25-8-11-28(41)29(42)22-25)27(34(26)39)10-12-31-37(5)17-16-32(43)36(3,4)30(37)15-18-38(31,40)6/h8-9,11,13,22,26-27,30-32,34,41-43H,1,10,12,14-21,23H2,2-7H3/b13-9-/t26-,27+,30-,31+,32-,34+,37?,38?,39-,40-/m0/s1
InChIKey SDHJQTVVRKHROZ-MTVUYLFLSA-N
Mol Weight 648.9 g/mol
Molecular Formula C40H56O7
Exact Mass 648.402605 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KxbNbcTysoq
Name METHYL_27-O-CIS-CAFFEOYL-CYLICODISCATE
Compound Number 2
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C40H56O7
InChI InChI=1S/C40H56O7/c1-24(2)26-14-19-39(35(45)46-7)20-21-40(23-47-33(44)13-9-25-8-11-28(41)29(42)22-25)27(34(26)39)10-12-31-37(5)17-16-32(43)36(3,4)30(37)15-18-38(31,40)6/h8-9,11,13,22,26-27,30-32,34,41-43H,1,10,12,14-21,23H2,2-7H3/b13-9-/t26-,27+,30-,31+,32-,34+,37?,38?,39-,40-/m0/s1
InChIKey SDHJQTVVRKHROZ-MTVUYLFLSA-N
Literature Reference Author X.RUDIYANSYAH,M.J.GARSON
Literature Reference Citation J.NAT.PROD.,69,1218(2006)
Literature Reference DOI 10.1021/np050553t
Molecular Weight 648.880 g/mol
Solvent CD3OD
Source File Reference UWMZ15603
SpectraBase Batch ID GsExExnPrS6