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#3;NIGELLOSIDE-C;3-O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-BETA-D-XYLOPYRANOSYL-HEDERAGENIN-28-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYLESTER
SpectraBase Compound ID 3PcnE47DyAc
InChI InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey GFPLPBCJRRNZHM-ICUGHKHQSA-N
Mol Weight 1075.2 g/mol
Molecular Formula C53H86O22
Exact Mass 1074.561074 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID rXGsajkSNS
Name #3;NIGELLOSIDE-C;3-O-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-BETA-D-XYLOPYRANOSYL-HEDERAGENIN-28-BETA-D-GLUCOPYRANOSYL-(1->6)-BETA-D-GLUCOPYRANOSYLESTER
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C53H86O22
InChI InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
InChIKey GFPLPBCJRRNZHM-ICUGHKHQSA-N
Literature Reference Author H.YOSHIMITSU,M.NISHIDA,M.OKAWA,T.NOHARA
Literature Reference Citation CHEM.PHARM.BULL.,55,488(2007)
Literature Reference DOI 10.1248/cpb.55.488
Molecular Weight 1075.253 g/mol
Sample ID 55502
Solvent C5D5N