| SpectraBase Compound ID | IguHOjoyZjD |
|---|---|
| InChI | InChI=1S/C22H18N2O2/c1-13-7-9-14(10-8-13)24-18-12-11-17(23-2)19-20(18)22(26)16-6-4-3-5-15(16)21(19)25/h3-12,23-24H,1-2H3 |
| InChIKey | ITYXXSSJBOAGAR-UHFFFAOYSA-N |
| Mol Weight | 342.4 g/mol |
| Molecular Formula | C22H18N2O2 |
| Exact Mass | 342.136828 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3Fq5sEFtdvU |
|---|---|
| Name | Ahcoquinone blue as tb base |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 342.136827826 u |
| Formula | C22H18N2O2 |
| InChI | InChI=1S/C22H18N2O2/c1-13-7-9-14(10-8-13)24-18-12-11-17(23-2)19-20(18)22(26)16-6-4-3-5-15(16)21(19)25/h3-12,23-24H,1-2H3 |
| InChIKey | ITYXXSSJBOAGAR-UHFFFAOYSA-N |
| SMILES | N(C=1C=2C(C=3C=CC=CC3C(C2C(=CC1)NC1=CC=C(C=C1)C)=O)=O)C |