| SpectraBase Compound ID | EAlDEO4XI18 |
|---|---|
| InChI | InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23-,24+,25-,26+,27+,28+,30?,34? |
| InChIKey | GERIGMSHTUAXSI-UJTWQPPDSA-N |
| Mol Weight | 542.7 g/mol |
| Molecular Formula | C34H42N2O4 |
| Exact Mass | 542.314458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6QNIvoikbsv |
|---|---|
| Name | Belladonnine bis(hydrogen sulfate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 542.314457836 u |
| Formula | C34H42N2O4 |
| InChI | InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23-,24+,25-,26+,27+,28+,30?,34? |
| InChIKey | GERIGMSHTUAXSI-UJTWQPPDSA-N |
| Molecular Weight | 542.720 g/mol |
| Nominal Mass | 542 u |
| SMILES | C=1(C=CC=CC1)C1(CCC(C=2C=CC=CC12)C(O[C@]1(C[C@]2(N([C@@](C1)(CC2)[H])C)[H])[H])=O)C(O[C@]1(C[C@]2(N([C@@](C1)(CC2)[H])C)[H])[H])=O |