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1-Acetyl-1-[o-(beta-D-glucosylthio)phenyl]-2-thiourea, tetraacetate

View entire compound with spectra: 1 NMR, and 1 FTIR

1-Acetyl-1-[o-(beta-D-glucosylthio)phenyl]-2-thiourea, tetraacetate
SpectraBase Compound ID FFqaSvFmkcy
InChI InChI=1S/C23H28N2O10S2/c1-11(26)25(23(24)36)16-8-6-7-9-18(16)37-22-21(34-15(5)30)20(33-14(4)29)19(32-13(3)28)17(35-22)10-31-12(2)27/h6-9,17,19-22H,10H2,1-5H3,(H2,24,36)/t17-,19-,20+,21-,22+/m1/s1
InChIKey JEFGCNXWYNEYAR-VOFPXKNKSA-N
Mol Weight 556.6 g/mol
Molecular Formula C23H28N2O10S2
Exact Mass 556.118537 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AQhm0F6xwla
Name 1-Acetyl-1-[o-(beta-D-glucosylthio)phenyl]-2-thiourea, tetraacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 556.118537448 u
Formula C23H28N2O10S2
InChI InChI=1S/C23H28N2O10S2/c1-11(26)25(23(24)36)16-8-6-7-9-18(16)37-22-21(34-15(5)30)20(33-14(4)29)19(32-13(3)28)17(35-22)10-31-12(2)27/h6-9,17,19-22H,10H2,1-5H3,(H2,24,36)/t17-,19-,20+,21-,22+/m1/s1
InChIKey JEFGCNXWYNEYAR-VOFPXKNKSA-N
Molecular Weight 556.601 g/mol
SMILES NC(N(C=1C=CC=CC1S[C@]1([C@@]([C@]([C@@]([C@](O1)(COC(=O)C)[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])[H])C(C)=O)=S