| SpectraBase Compound ID | 3mWMe6qX7if |
|---|---|
| InChI | InChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3 |
| InChIKey | QNIQCCMVUPVMMU-UHFFFAOYSA-N |
| Mol Weight | 397.43 g/mol |
| Molecular Formula | C22H23NO6 |
| Exact Mass | 397.152537 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Dz3cZnC4e3Q |
|---|---|
| Name | Simulansamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 397.152537459 u |
| Formula | C22H23NO6 |
| InChI | InChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3 |
| InChIKey | QNIQCCMVUPVMMU-UHFFFAOYSA-N |
| Molecular Weight | 397.427 g/mol |
| SMILES | C1(=C(C2=CC(OC)=C(C=C2C=C1)OC)N(C=O)C)C=1C(=C(OC)C(=CC1)OC)O |