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Clemoarmanoside A [benzoic acid 4-[[6'-o-[4''-(.beta.D-allopyranosyloxy)-3''-methoxybenzoyl]-.beta.,D-glucopyranosyl]oxy]-3-methyoxyntramol-1,6'''-ester]

View entire compound with spectra: 1 NMR

Clemoarmanoside A [benzoic acid 4-[[6'-o-[4''-(.beta.D-allopyranosyloxy)-3''-methoxybenzoyl]-.beta.,D-glucopyranosyl]oxy]-3-methyoxyntramol-1,6'''-ester]
SpectraBase Compound ID jhUHuUPjs
InChI InChI=1S/C28H32O16/c1-37-15-7-11-3-5-13(15)41-27-23(33)21(31)19(29)17(43-27)10-40-26(36)12-4-6-14(16(8-12)38-2)42-28-24(34)22(32)20(30)18(44-28)9-39-25(11)35/h3-8,17-24,27-34H,9-10H2,1-2H3/t17-,18-,19-,20-,21-,22+,23-,24-,27-,28-/m1/s1
InChIKey CVLKSGMETVVYCI-KEOMQFIYSA-N
Mol Weight 624.5 g/mol
Molecular Formula C28H32O16
Exact Mass 624.169035 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D3VXHr07UL2
Name Clemoarmanoside A [benzoic acid 4-[[6'-o-[4''-(.beta.D-allopyranosyloxy)-3''-methoxybenzoyl]-.beta.,D-glucopyranosyl]oxy]-3-methyoxyntramol-1,6'''-ester]
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 624.169034934 u
Formula C28H32O16
InChI InChI=1S/C28H32O16/c1-37-15-7-11-3-5-13(15)41-27-23(33)21(31)19(29)17(43-27)10-40-26(36)12-4-6-14(16(8-12)38-2)42-28-24(34)22(32)20(30)18(44-28)9-39-25(11)35/h3-8,17-24,27-34H,9-10H2,1-2H3/t17-,18-,19-,20-,21-,22+,23-,24-,27-,28-/m1/s1
InChIKey CVLKSGMETVVYCI-KEOMQFIYSA-N
Molecular Weight 624.548 g/mol
SMILES [C@]12([C@@]([C@@](O)([C@@]([C@](O2)(COC(C2=CC(OC)=C(O[C@@]3(O[C@@]([C@]([C@]([C@]3(O)[H])(O)[H])(O)[H])(COC(C3=CC=C(O1)C(=C3)OC)=O)[H])[H])C=C2)=O)[H])(O)[H])[H])(O)[H])[H]