| SpectraBase Compound ID | D7iYO77tMwc |
|---|---|
| InChI | InChI=1S/C26H34O5/c1-17(2)23-21(30-22(28)14-13-20-11-7-6-8-12-20)16-18(3)10-9-15-26(5)25(31-26)24(23)29-19(4)27/h6-8,10-14,17,21,23-25H,9,15-16H2,1-5H3/b14-13+,18-10+/t21-,23-,24-,25+,26+/m1/s1 |
| InChIKey | XNBRBHVCPHJFDM-KMIZUZPDSA-N |
| Mol Weight | 426.6 g/mol |
| Molecular Formula | C26H34O5 |
| Exact Mass | 426.240624 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7tCynyAvqO9 |
|---|---|
| Name | Cinnamoylechinadiol, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.240624190 u |
| Formula | C26H34O5 |
| InChI | InChI=1S/C26H34O5/c1-17(2)23-21(30-22(28)14-13-20-11-7-6-8-12-20)16-18(3)10-9-15-26(5)25(31-26)24(23)29-19(4)27/h6-8,10-14,17,21,23-25H,9,15-16H2,1-5H3/b14-13+,18-10+/t21-,23-,24-,25+,26+/m1/s1 |
| InChIKey | XNBRBHVCPHJFDM-KMIZUZPDSA-N |
| Molecular Weight | 426.553 g/mol |
| SMILES | C1C[C@@]2(C)[C@]([C@@]([C@@]([C@@](C\C(=C\1)C)(OC(\C=C\C1=CC=CC=C1)=O)[H])(C(C)C)[H])(OC(=O)C)[H])(O2)[H] |