| SpectraBase Compound ID | 4jvDK93AKfM |
|---|---|
| InChI | InChI=1S/C18H16O5/c1-9-5-11-15(13(6-9)22-3)18(20)16-12(17(11)19)7-10(21-2)8-14(16)23-4/h5-8H,1-4H3 |
| InChIKey | HICKZJMJOXACIR-UHFFFAOYSA-N |
| Mol Weight | 312.32 g/mol |
| Molecular Formula | C18H16O5 |
| Exact Mass | 312.099774 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I2pfvwPUO9H |
|---|---|
| Name | Emodin trimethyl ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.099773610 u |
| Formula | C18H16O5 |
| InChI | InChI=1S/C18H16O5/c1-9-5-11-15(13(6-9)22-3)18(20)16-12(17(11)19)7-10(21-2)8-14(16)23-4/h5-8H,1-4H3 |
| InChIKey | HICKZJMJOXACIR-UHFFFAOYSA-N |
| SMILES | C1(=CC(=CC2=C1C(C=1C(C2=O)=CC(=CC1OC)C)=O)OC)OC |