| SpectraBase Compound ID | GT6diVw3qJ1 |
|---|---|
| InChI | InChI=1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(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;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18?,19-,21?,22?,23+;;;;;;;;/m00......../s1 |
| InChIKey | PPJIVFYMRNHHTJ-MLXIBRNVSA-N |
| Mol Weight | 1013.12 g/mol |
| Molecular Formula | C46H68N4O19S |
| Exact Mass | 1012.419847 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 6yyhXvbdhCb |
|---|---|
| Name | Brucine sulfate heptahydrate |
| Source of Sample | Sigma-Aldrich Company LLC |
| Catalog Number | 237868 |
| Lot Number | 081223442 |
| CAS Registry Number | 60583-39-3 |
| Compound Type | Pure |
| Copyright | Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C46H68N4O19S |
| InChI | InChI=1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(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;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13-,18?,19-,21?,22?,23+;;;;;;;;/m00......../s1 |
| InChIKey | PPJIVFYMRNHHTJ-MLXIBRNVSA-N |
| Melting Point | 180.0 °C |
| Raman Corrections | Referenced to internal white light source; 180 degree backscatter |
| Raman Laser Source | Nd:YAG |
| SMILES | c12cc(c(cc2N2C(CC3C4[C@]5(C[C@]6([C@@]1(C24)CCN6C\C5=C/CO3)[H])[H])=O)OC)OC.c12cc(c(cc2N2C(CC3C4[C@]5(C[C@]6([C@@]1(C24)CCN6C\C5=C/CO3)[H])[H])=O)OC)OC.O.O.O.O.O.O.O.OS(=O)(=O)O |
| Source of Spectrum | Forensic Spectral Research |
| Synonyms | 10,11-Dimethoxystrychnine |
| Technique | FT-Raman |