| SpectraBase Compound ID | ISII6eNdisG |
|---|---|
| InChI | InChI=1S/C27H32O13/c1-35-21(29)12-17-16(10-11-37-20(28)9-8-15-6-4-3-5-7-15)27(38-13-18(17)25(33)36-2)39-14-19-22(30)23(31)24(32)26(34)40-19/h3-10,13,17,19,22-24,26-27,30-32,34H,11-12,14H2,1-2H3/b9-8-,16-10+/t17-,19+,22+,23-,24+,26+,27-/m0/s1 |
| InChIKey | LHKFUIWICZNSJJ-LWYOILIFSA-N |
| Mol Weight | 564.5 g/mol |
| Molecular Formula | C27H32O13 |
| Exact Mass | 564.184291 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | HUgDgRDz1jO |
|---|---|
| Name | Isojasminside methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 564.184291077 u |
| Formula | C27H32O13 |
| InChI | InChI=1S/C27H32O13/c1-35-21(29)12-17-16(10-11-37-20(28)9-8-15-6-4-3-5-7-15)27(38-13-18(17)25(33)36-2)39-14-19-22(30)23(31)24(32)26(34)40-19/h3-10,13,17,19,22-24,26-27,30-32,34H,11-12,14H2,1-2H3/b9-8-,16-10+/t17-,19+,22+,23-,24+,26+,27-/m0/s1 |
| InChIKey | LHKFUIWICZNSJJ-LWYOILIFSA-N |
| Molecular Weight | 564.540 g/mol |
| SMILES | C=1([C@](\C(=C/COC(\C=C/C2=CC=CC=C2)=O)[C@@](OC1)(OC[C@]1(O[C@@](O)([C@@]([C@]([C@@]1(O)[H])(O)[H])(O)[H])[H])[H])[H])(CC(=O)OC)[H])C(=O)OC |