| SpectraBase Compound ID | DEbzugh7jSV |
|---|---|
| InChI | InChI=1S/C10H14N2.2C6H3N3O7/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,6,8,10,12H,1-2,5,7H2;2*1-2,10H |
| InChIKey | LGSNICSTZFWAOZ-UHFFFAOYSA-N |
| Mol Weight | 620.44 g/mol |
| Molecular Formula | C22H20N8O14 |
| Exact Mass | 620.109897 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7JuP9SPBffD |
|---|---|
| Name | (-)-anabasine, dipicrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 620.109897342 u |
| Formula | C22H20N8O14 |
| InChI | InChI=1S/C10H14N2.2C6H3N3O7/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,6,8,10,12H,1-2,5,7H2;2*1-2,10H |
| InChIKey | LGSNICSTZFWAOZ-UHFFFAOYSA-N |
| Molecular Weight | 620.444 g/mol |
| SMILES | N(=O)(=O)C1=C(C(=CC(=C1)N(=O)=O)N(=O)=O)O.N1CCCCC1C1=CN=CC=C1.N(=O)(=O)C1=C(C(=CC(=C1)N(=O)=O)N(=O)=O)O |