![4-[o-(beta-D-Glucosylthio)phenyl]-3-thiosemicarbazide, tetraacetate](/api/spectrum/972yuOJtLIt/structure.png?h=300&w=458 "4-[o-(beta-D-Glucosylthio)phenyl]-3-thiosemicarbazide, tetraacetate")
| SpectraBase Compound ID | CpagNpXFqXT |
|---|---|
| InChI | InChI=1S/C21H27N3O9S2/c1-10(25)29-9-15-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-15)35-16-8-6-5-7-14(16)23-21(34)24-22/h5-8,15,17-20H,9,22H2,1-4H3,(H2,23,24,34)/t15-,17-,18+,19-,20+/m1/s1 |
| InChIKey | SVWHQWLMQBAJIY-PKOFMYQESA-N |
| Mol Weight | 529.58 g/mol |
| Molecular Formula | C21H27N3O9S2 |
| Exact Mass | 529.118872 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 972yuOJtLIt |
|---|---|
| Name | 4-[o-(beta-D-Glucosylthio)phenyl]-3-thiosemicarbazide, tetraacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 529.118871800 u |
| Formula | C21H27N3O9S2 |
| InChI | InChI=1S/C21H27N3O9S2/c1-10(25)29-9-15-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-15)35-16-8-6-5-7-14(16)23-21(34)24-22/h5-8,15,17-20H,9,22H2,1-4H3,(H2,23,24,34)/t15-,17-,18+,19-,20+/m1/s1 |
| InChIKey | SVWHQWLMQBAJIY-PKOFMYQESA-N |
| Molecular Weight | 529.579 g/mol |
| SMILES | 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(NN)=S |