| SpectraBase Compound ID | 31paGroJ0TN |
|---|---|
| InChI | InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 |
| InChIKey | RRKTZKIUPZVBMF-UHFFFAOYSA-N |
| Mol Weight | 394.47 g/mol |
| Molecular Formula | C23H26N2O4 |
| Exact Mass | 394.189257 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 8lfMNQRkAzu |
|---|---|
| Name | Brucine, dihydrate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 394.189257321 u |
| Formula | C23H26N2O4 |
| InChI | InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 |
| InChIKey | RRKTZKIUPZVBMF-UHFFFAOYSA-N |
| Molecular Weight | 394.471 g/mol |
| SMILES | C1=C(C(=CC2=C1C13C4C5C(CC(N24)=O)OCC=C2C5CC3N(CC1)C2)OC)OC |
| Spectrum/Structure Validation Score (Raman) | 0.883087 |