| SpectraBase Compound ID | K5tp5jtUXOU |
|---|---|
| InChI | InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26-,27+,29+,30-,31+,32-,33-,34-/m0/s1 |
| InChIKey | VUPIVOZJYBEXBH-MZCQOLTJSA-N |
| Mol Weight | 588.7 g/mol |
| Molecular Formula | C34H36O9 |
| Exact Mass | 588.235933 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7WeCp97UMhJ |
|---|---|
| Name | Trigoxyphin B |
| Appearance | White powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H36O9 |
| InChI | InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26-,27+,29+,30-,31+,32-,33-,34-/m0/s1 |
| InChIKey | VUPIVOZJYBEXBH-MZCQOLTJSA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np100320h |
| Molecular Weight | 588.653 g/mol |
| Optical Rotation | [a]D21 = +41 (c = 0.19, MeOH) |
| Reported Formula | C34H36O9 |
| SMILES | O[C@]1([C@]2([C@]([C@]34[C@@]([C@]5([C@@]1(O5)C)[H])([C@@]1([C@]([C@]([C@]3(C)[H])(OC(c3ccccc3)=O)[H])(O[C@](O1)(O4)c1ccccc1)C(=C)C)[H])[H])(C[C@@](C2=O)(C)[H])[H])O)[H] |
| SPLASH | splash10-0a4i-0900000000-4cc882f81fe3d24462ad |
| Source of Spectrum | G4-73-1304-2 |
| Wiley ID | 1848983 |