| SpectraBase Compound ID | 562RQq3Egt2 |
|---|---|
| InChI | InChI=1S/C29H41NO7/c1-17(14-15-24-20(4)25(35-22(6)31)26(33-9)28(30-24)34-10)12-11-13-18(2)16-19(3)27(36-23(7)32)29(8)21(5)37-29/h11,13-14,16,19,21,27H,12,15H2,1-10H3/b13-11+,17-14+,18-16+/t19-,21?,27-,29?/m1/s1 |
| InChIKey | JGKIQWWETXBVBD-QGMOSXODSA-N |
| Mol Weight | 515.6 g/mol |
| Molecular Formula | C29H41NO7 |
| Exact Mass | 515.288303 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 32XSQTgkBYh |
|---|---|
| Name | Piericidin C1, 2ac derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 515.288302657 u |
| Formula | C29H41NO7 |
| InChI | InChI=1S/C29H41NO7/c1-17(14-15-24-20(4)25(35-22(6)31)26(33-9)28(30-24)34-10)12-11-13-18(2)16-19(3)27(36-23(7)32)29(8)21(5)37-29/h11,13-14,16,19,21,27H,12,15H2,1-10H3/b13-11+,17-14+,18-16+/t19-,21?,27-,29?/m1/s1 |
| InChIKey | JGKIQWWETXBVBD-QGMOSXODSA-N |
| Molecular Weight | 515.647 g/mol |
| SMILES | C1(=C(N=C(C(=C1OC(=O)C)C)C\C=C\(C\C=C\C(=C\[C@]([C@@](OC(=O)C)(C1(C(C)O1)C)[H])(C)[H])C)C)OC)OC |