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BETULINIC-ACID-3-BETA-CAFFEATE
SpectraBase Compound ID AwooFHFs50b
InChI InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKey MNUNUJQYFJZRHQ-VZLLCJDWSA-N
Mol Weight 618.9 g/mol
Molecular Formula C39H54O6
Exact Mass 618.392039 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CQo9cp1eurt
Name 3-O-(3',4'-DIHYDROXYCINNAMOYL)-BETULINIC-ACID;PYRACRENIC-ACID
Compound Number 5
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C39H54O6
InChI InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKey MNUNUJQYFJZRHQ-VZLLCJDWSA-N
Literature Reference Author W.F.TINTO,L.C.BLAIR,A.ALLI,W.F.REYNOLDS,S.MCLEAN
Literature Reference Citation J.NAT.PROD.,55,395(1992)
Literature Reference DOI 10.1021/np50081a020
Molecular Weight 618.854 g/mol
Solvent DMSO-D6
Source File Reference UWTS2224