| SpectraBase Compound ID | 6qYwxo9M4ML |
|---|---|
| InChI | InChI=1S/C28H36O3/c1-16-13-23-25(3,15-22(16)30)11-12-28(6)26(4)9-7-18-17(2)24(31)21(29)14-19(18)20(26)8-10-27(23,28)5/h7-9,14,16,23,29,31H,10-13,15H2,1-6H3/t16-,23?,25+,26-,27+,28-/m1/s1 |
| InChIKey | NQQIOIHBDSUKND-GTAIRBFISA-N |
| Mol Weight | 420.6 g/mol |
| Molecular Formula | C28H36O3 |
| Exact Mass | 420.266445 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Kkg5D18GL3a |
|---|---|
| Name | ISOTINGENONE-III |
| Compound Number | 9 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C28H36O3 |
| InChI | InChI=1S/C28H36O3/c1-16-13-23-25(3,15-22(16)30)11-12-28(6)26(4)9-7-18-17(2)24(31)21(29)14-19(18)20(26)8-10-27(23,28)5/h7-9,14,16,23,29,31H,10-13,15H2,1-6H3/t16-,23?,25+,26-,27+,28-/m1/s1 |
| InChIKey | NQQIOIHBDSUKND-GTAIRBFISA-N |
| Literature Reference Author | H.ITOKAWA,O.SHIROTA,H.IKUTA,H.MORITA,K.TAKEYA,Y.IITAKA |
| Literature Reference Citation | PHYTOCHEM.,30,3713(1991) |
| Literature Reference DOI | 10.1016/0031-9422(91)80096-J |
| Molecular Weight | 420.592 g/mol |
| Solvent | C5D5N |
| Source File Reference | UWMS27057 |