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benzaldehyde, 4-[p-(beta-D-glucosylthio)phenyl]-3-thiosemicarbazone, tetraacetate

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 UV-Vis

benzaldehyde, 4-[p-(beta-D-glucosylthio)phenyl]-3-thiosemicarbazone, tetraacetate
SpectraBase Compound ID DFpNblhdXXD
InChI InChI=1S/C28H31N3O9S2/c1-16(32)36-15-23-24(37-17(2)33)25(38-18(3)34)26(39-19(4)35)27(40-23)42-22-12-10-21(11-13-22)30-28(41)31-29-14-20-8-6-5-7-9-20/h5-14,23-27H,15H2,1-4H3,(H2,30,31,41)/t23-,24-,25+,26-,27+/m1/s1
InChIKey CEQJHKZUWJXMGQ-SEFGFODJSA-N
Mol Weight 617.69 g/mol
Molecular Formula C28H31N3O9S2
Exact Mass 617.150172 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BHmjnqDDtrA
Name Benzaldehyde, 4-[p-(beta-D-glucosylthio)phenyl]-3-thiosemicarbazone, tetraacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 617.150171929 u
Formula C28H31N3O9S2
InChI InChI=1S/C28H31N3O9S2/c1-16(32)36-15-23-24(37-17(2)33)25(38-18(3)34)26(39-19(4)35)27(40-23)42-22-12-10-21(11-13-22)30-28(41)31-29-14-20-8-6-5-7-9-20/h5-14,23-27H,15H2,1-4H3,(H2,30,31,41)/t23-,24-,25+,26-,27+/m1/s1
InChIKey CEQJHKZUWJXMGQ-SEFGFODJSA-N
Molecular Weight 617.688 g/mol
SMILES N(C=1C=CC(S[C@]2([C@@]([C@]([C@@]([C@](O2)(COC(=O)C)[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])[H])=CC1)C(NN=CC=1C=CC=CC1)=S