| SpectraBase Compound ID | GNfdvnrL5xD |
|---|---|
| InChI | InChI=1S/C20H22ClN7O3/c1-13-2-7-17(31)16(12-13)27-26-15-5-3-14(4-6-15)22-19-23-18(21)24-20(25-19)28(8-10-29)9-11-30/h2-7,12,29-31H,8-11H2,1H3,(H,22,23,24,25)/b27-26+ |
| InChIKey | XIUWOZNEOQZJBS-CYYJNZCTSA-N |
| Mol Weight | 443.9 g/mol |
| Molecular Formula | C20H22ClN7O3 |
| Exact Mass | 443.147265 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4D8wJmhUk9R |
|---|---|
| Name | Drimarene yellow Z-rln |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 443.147265293 u |
| Formula | C20H22ClN7O3 |
| InChI | InChI=1S/C20H22ClN7O3/c1-13-2-7-17(31)16(12-13)27-26-15-5-3-14(4-6-15)22-19-23-18(21)24-20(25-19)28(8-10-29)9-11-30/h2-7,12,29-31H,8-11H2,1H3,(H,22,23,24,25)/b27-26+ |
| InChIKey | XIUWOZNEOQZJBS-CYYJNZCTSA-N |
| Molecular Weight | 443.895 g/mol |
| SMILES | N(C1=CC=C(\N=N\C=2C=C(C=CC2O)C)C=C1)C1=NC(N(CCO)CCO)=NC(=N1)Cl |