| SpectraBase Compound ID | 2tOKVRQZx72 |
|---|---|
| InChI | InChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)26-4)12-10-29-13-9-16(25-3)20(27-5)21(28-6)17(13)18(12)22/h7-10H,1-6H3 |
| InChIKey | NCEXCGUAXVAJMI-UHFFFAOYSA-N |
| Mol Weight | 402.4 g/mol |
| Molecular Formula | C21H22O8 |
| Exact Mass | 402.131468 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9bu16qDEpLB |
|---|---|
| Name | Irigenin, trimethyl ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.131467660 u |
| Formula | C21H22O8 |
| InChI | InChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)26-4)12-10-29-13-9-16(25-3)20(27-5)21(28-6)17(13)18(12)22/h7-10H,1-6H3 |
| InChIKey | NCEXCGUAXVAJMI-UHFFFAOYSA-N |
| Molecular Weight | 402.399 g/mol |
| SMILES | C1=C(C(=O)C2=C(C(=C(C=C2O1)OC)OC)OC)C1=CC(=C(C(=C1)OC)OC)OC |