| SpectraBase Compound ID | 88J3ntrroc8 |
|---|---|
| InChI | InChI=1S/C29H37NO8/c1-17(2)9-7-10-21(16-35-18(3)31)11-8-12-29(6)26(37-20(5)33)14-23-25(36-19(4)32)13-22-24(27(23)38-29)15-30-28(22)34/h9,11,13,26H,7-8,10,12,14-16H2,1-6H3,(H,30,34)/b21-11-/t26-,29-/m0/s1 |
| InChIKey | OMILRWCSAQRYGZ-TTYMVASISA-N |
| Mol Weight | 527.6 g/mol |
| Molecular Formula | C29H37NO8 |
| Exact Mass | 527.251917 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D3F2ScDdkpk |
|---|---|
| Name | Stachybotrin A triacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 527.251917147 u |
| Formula | C29H37NO8 |
| InChI | InChI=1S/C29H37NO8/c1-17(2)9-7-10-21(16-35-18(3)31)11-8-12-29(6)26(37-20(5)33)14-23-25(36-19(4)32)13-22-24(27(23)38-29)15-30-28(22)34/h9,11,13,26H,7-8,10,12,14-16H2,1-6H3,(H,30,34)/b21-11-/t26-,29-/m0/s1 |
| InChIKey | OMILRWCSAQRYGZ-TTYMVASISA-N |
| Molecular Weight | 527.614 g/mol |
| SMILES | C12=C(C(OC(=O)C)=CC3=C2CNC3=O)C[C@@]([C@@](O1)(CC\C=C/(COC(=O)C)CCC=C(C)C)C)(OC(=O)C)[H] |