![N-[(Ethoxycarbonyl)methyl]-N'-[(2',3',6'-tribenzoyl)-.beta.-D-glucopyranosyl]thiourea](/api/spectrum/AO3bCW01Mca/structure.png?h=300&w=458 "N-[(Ethoxycarbonyl)methyl]-N'-[(2',3',6'-tribenzoyl)-.beta.-D-glucopyranosyl]thiourea")
| SpectraBase Compound ID | H9Ry1tZdZpN |
|---|---|
| InChI | InChI=1S/C32H32N2O10S/c1-2-40-24(35)18-33-32(45)34-28-27(44-31(39)22-16-10-5-11-17-22)26(43-30(38)21-14-8-4-9-15-21)25(36)23(42-28)19-41-29(37)20-12-6-3-7-13-20/h3-17,23,25-28,36H,2,18-19H2,1H3,(H2,33,34,45)/t23-,25-,26+,27-,28-/m1/s1 |
| InChIKey | XYEIFUOBKVMIDD-TWHDSSIESA-N |
| Mol Weight | 636.7 g/mol |
| Molecular Formula | C32H32N2O10S |
| Exact Mass | 636.177766 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AO3bCW01Mca |
|---|---|
| Name | N-[(Ethoxycarbonyl)methyl]-N'-[(2',3',6'-tribenzoyl)-.beta.-D-glucopyranosyl]thiourea |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 636.177766402 u |
| Formula | C32H32N2O10S |
| InChI | InChI=1S/C32H32N2O10S/c1-2-40-24(35)18-33-32(45)34-28-27(44-31(39)22-16-10-5-11-17-22)26(43-30(38)21-14-8-4-9-15-21)25(36)23(42-28)19-41-29(37)20-12-6-3-7-13-20/h3-17,23,25-28,36H,2,18-19H2,1H3,(H2,33,34,45)/t23-,25-,26+,27-,28-/m1/s1 |
| InChIKey | XYEIFUOBKVMIDD-TWHDSSIESA-N |
| Molecular Weight | 636.672 g/mol |
| SMILES | [C@@]1([C@]([C@](O)([C@](O[C@]1(NC(=S)NCC(=O)OCC)[H])(COC(=O)C1=CC=CC=C1)[H])[H])(OC(=O)C=1C=CC=CC1)[H])(OC(=O)C1=CC=CC=C1)[H] |