John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=I5TWKGYbpH0 SpectraBase Spectrum ID=2vb6hT0mdgM

(accessed ).
HACQUETIASAPONIN-4;3-O-{BETA-D-GLUCUPYRANOSYL-(1->2)-[ALPHA-L-ARABINOPYRANOSYL-(1->3)]-BETA-D-GLUCURONOPYRANOSYL-(1->)}-21-(2-ACETOXY
SpectraBase Compound ID I5TWKGYbpH0
InChI InChI=1S/C56H88O25/c1-12-54(10,81-24(3)60)49(72)80-43-44(74-23(2)59)56(22-58)26(19-50(43,4)5)25-13-14-30-52(8)17-16-31(51(6,7)29(52)15-18-53(30,9)55(25,11)41(68)42(56)69)76-48-40(79-47-36(66)34(64)33(63)28(20-57)75-47)38(37(67)39(78-48)45(70)71)77-46-35(65)32(62)27(61)21-73-46/h13,26-44,46-48,57-58,61-69H,12,14-22H2,1-11H3,(H,70,71)/t26-,27-,28+,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,46-,47-,48+,52-,53+,54?,55-,56-/m0/s1
InChIKey LDONPZOLBXIGGE-BXSQKEIBSA-N
Mol Weight 1161.3 g/mol
Molecular Formula C56H88O25
Exact Mass 1160.561469 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2vb6hT0mdgM
Name HACQUETIASAPONIN-4;3-O-{BETA-D-GLUCUPYRANOSYL-(1->2)-[ALPHA-L-ARABINOPYRANOSYL-(1->3)]-BETA-D-GLUCURONOPYRANOSYL-(1->)}-21-(2-ACETOXY
Compound Number 4
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C56H88O25
InChI InChI=1S/C56H88O25/c1-12-54(10,81-24(3)60)49(72)80-43-44(74-23(2)59)56(22-58)26(19-50(43,4)5)25-13-14-30-52(8)17-16-31(51(6,7)29(52)15-18-53(30,9)55(25,11)41(68)42(56)69)76-48-40(79-47-36(66)34(64)33(63)28(20-57)75-47)38(37(67)39(78-48)45(70)71)77-46-35(65)32(62)27(61)21-73-46/h13,26-44,46-48,57-58,61-69H,12,14-22H2,1-11H3,(H,70,71)/t26-,27-,28+,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,46-,47-,48+,52-,53+,54?,55-,56-/m0/s1
InChIKey LDONPZOLBXIGGE-BXSQKEIBSA-N
Literature Reference Author J.BURCZYK,G.REZNICEK,S.BAUMGARTEN,M.HUGH-BLOCH,J.JURENITSCH, H.SCHROEDER,U.WERZ,E
Literature Reference Citation PHYTOCHEM.,39,195(1995)
Literature Reference DOI 10.1016/0031-9422(94)00871-P
Molecular Weight 1161.300 g/mol
Solvent C5D5N
Source File Reference UWMZ8412
SpectraBase Batch ID A2Sc2QpJJ5m