![Threo-2-{2'-[(allyloxycarbonyl)amino]-1'-(1""""-benzyl-3''-indolyl)-2'-(ethoxycarbonyl)ethyl]}malonic acid](/api/spectrum/IFPx08VOhqO/structure.png?h=300&w=458 "Threo-2-{2'-[(allyloxycarbonyl)amino]-1'-(1\"\"\"\"-benzyl-3''-indolyl)-2'-(ethoxycarbonyl)ethyl]}malonic acid")
| SpectraBase Compound ID | Bj00rDJJB9a |
|---|---|
| InChI | InChI=1S/C27H28N2O8/c1-3-14-37-27(35)28-23(26(34)36-4-2)21(22(24(30)31)25(32)33)19-16-29(15-17-10-6-5-7-11-17)20-13-9-8-12-18(19)20/h3,5-13,16,21-23H,1,4,14-15H2,2H3,(H,28,35)(H,30,31)(H,32,33)/t21-,23+/m1/s1 |
| InChIKey | YZPMNUOHJNLNSD-GGAORHGYSA-N |
| Mol Weight | 508.53 g/mol |
| Molecular Formula | C27H28N2O8 |
| Exact Mass | 508.184566 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IFPx08VOhqO |
|---|---|
| Name | Threo-2-{2'-[(allyloxycarbonyl)amino]-1'-(1""""-benzyl-3''-indolyl)-2'-(ethoxycarbonyl)ethyl]}malonic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 508.184565862 u |
| Formula | C27H28N2O8 |
| InChI | InChI=1S/C27H28N2O8/c1-3-14-37-27(35)28-23(26(34)36-4-2)21(22(24(30)31)25(32)33)19-16-29(15-17-10-6-5-7-11-17)20-13-9-8-12-18(19)20/h3,5-13,16,21-23H,1,4,14-15H2,2H3,(H,28,35)(H,30,31)(H,32,33)/t21-,23+/m1/s1 |
| InChIKey | YZPMNUOHJNLNSD-GGAORHGYSA-N |
| Molecular Weight | 508.527 g/mol |
| SMILES | C1([C@](C(C(=O)O)C(=O)O)([C@](NC(=O)OCC=C)(C(=O)OCC)[H])[H])=CN(CC=2C=CC=CC2)C2=C1C=CC=C2 |