| SpectraBase Compound ID | 4Y4YVSV0zHV |
|---|---|
| InChI | InChI=1S/C18H24NO4.CH4NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;1-2(3)5-4/h3-7,12-17,20H,8-10H2,1-2H3;4H,1H3/q+1;-1/t12-,13?,14+,15-,16-,17+; |
| InChIKey | ZWUHQILVYBGTJY-RTUHMHNPSA-N |
| Mol Weight | 396.44 g/mol |
| Molecular Formula | C19H28N2O7 |
| Exact Mass | 396.189651 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4vtnKkPCQiZ |
|---|---|
| Name | Scopolamine methyl nitrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.189651243 u |
| Formula | C19H28N2O7 |
| InChI | InChI=1S/C18H24NO4.CH4NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;1-2(3)5-4/h3-7,12-17,20H,8-10H2,1-2H3;4H,1H3/q+1;-1/t12-,13?,14+,15-,16-,17+; |
| InChIKey | ZWUHQILVYBGTJY-RTUHMHNPSA-N |
| Molecular Weight | 396.440 g/mol |
| Nominal Mass | 396 u |
| SMILES | C[N-](OO)=O.C1[C@]([H])(C[C@@]2([H])[N+](C)(C)[C@]1([H])[C@]1([H])[C@]2(O1)[H])OC(=O)C(CO)C=1C=CC=CC1 |