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SCABEROSIDE-A2
SpectraBase Compound ID 3cKVvBHx5ej
InChI InChI=1S/C52H82O22/c1-21-38(71-42-35(61)30(56)24(53)19-67-42)34(60)37(63)43(69-21)73-40-31(57)25(54)20-68-45(40)74-46(66)52-16-15-47(2,3)17-23(52)22-9-10-27-49(6)13-12-29(70-44-36(62)32(58)33(59)39(72-44)41(64)65)48(4,5)26(49)11-14-50(27,7)51(22,8)18-28(52)55/h9,21,23-40,42-45,53-63H,10-20H2,1-8H3,(H,64,65)/t21-,23?,24-,25+,26?,27?,28+,29?,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40+,42+,43-,44+,45-,49-,50+,51+,52+/m0/s1
InChIKey XCOCMBMWEVIXCI-LLUAEZQBSA-N
Mol Weight 1059.2 g/mol
Molecular Formula C52H82O22
Exact Mass 1058.529774 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BJzUam5uOYX
Name SCABEROSIDE-A2
Compound Number 9
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C52H82O22
InChI InChI=1S/C52H82O22/c1-21-38(71-42-35(61)30(56)24(53)19-67-42)34(60)37(63)43(69-21)73-40-31(57)25(54)20-68-45(40)74-46(66)52-16-15-47(2,3)17-23(52)22-9-10-27-49(6)13-12-29(70-44-36(62)32(58)33(59)39(72-44)41(64)65)48(4,5)26(49)11-14-50(27,7)51(22,8)18-28(52)55/h9,21,23-40,42-45,53-63H,10-20H2,1-8H3,(H,64,65)/t21-,23?,24-,25+,26?,27?,28+,29?,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40+,42+,43-,44+,45-,49-,50+,51+,52+/m0/s1
InChIKey XCOCMBMWEVIXCI-LLUAEZQBSA-N
Literature Reference Author K.SAKAI,T.NAGAO,H.OKABE
Literature Reference Citation PHYTOCHEM.,51,309(1999)
Literature Reference DOI 10.1016/S0031-9422(98)00766-3
Molecular Weight 1059.210 g/mol
Solvent C5D5N
Source File Reference UWUC286