| SpectraBase Compound ID | C49NFYm2zVe |
|---|---|
| InChI | InChI=1S/C27H41ClO9/c1-10-14(3)24(31)36-21(26(7,8)33)13-19(30)16(5)18-12-20(28)27(9,34)23(22(18)35-17(6)29)37-25(32)15(4)11-2/h10-11,18-23,30,33-34H,5,12-13H2,1-4,6-9H3/b14-10+,15-11+/t18-,19?,20+,21?,22+,23+,27-/m1/s1 |
| InChIKey | SIKUPEBRCUIQMC-DWNQWMLRSA-N |
| Mol Weight | 545.1 g/mol |
| Molecular Formula | C27H41ClO9 |
| Exact Mass | 544.243911 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | TxqlrrZnfQ |
|---|---|
| Name | 1.beta.-Acetoxy-2.beta.,10-diangeloyloxy-3.beta.,8,11-trihydroxy-4.alpha.-chlorobisabol-7(14)-ene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 544.243910591 u |
| Formula | C27H41ClO9 |
| InChI | InChI=1S/C27H41ClO9/c1-10-14(3)24(31)36-21(26(7,8)33)13-19(30)16(5)18-12-20(28)27(9,34)23(22(18)35-17(6)29)37-25(32)15(4)11-2/h10-11,18-23,30,33-34H,5,12-13H2,1-4,6-9H3/b14-10+,15-11+/t18-,19?,20+,21?,22+,23+,27-/m1/s1 |
| InChIKey | SIKUPEBRCUIQMC-DWNQWMLRSA-N |
| Molecular Weight | 545.069 g/mol |
| SMILES | [C@]1([C@]([C@@](C(C(CC(OC(\C(=C\C)C)=O)C(O)(C)C)O)=C)(C[C@@]([C@]1(O)C)(Cl)[H])[H])(OC(=O)C)[H])(OC(\C(=C\C)C)=O)[H] |