| SpectraBase Compound ID | F75YJFws8cP |
|---|---|
| InChI | InChI=1S/C15H23N5O3/c1-17-10-16-13-12(17)14(22)20(15(23)18(13)2)9-11(21)8-19-6-4-3-5-7-19/h10-11,21H,3-9H2,1-2H3 |
| InChIKey | IFWNJZYLUUVPCJ-UHFFFAOYSA-N |
| Mol Weight | 321.38 g/mol |
| Molecular Formula | C15H23N5O3 |
| Exact Mass | 321.18009 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 76KRfotHdsj |
|---|---|
| Name | 1-(2-Hydroxy-3-piperidinopropyl)theobromine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 321.180089618 u |
| Formula | C15H23N5O3 |
| InChI | InChI=1S/C15H23N5O3/c1-17-10-16-13-12(17)14(22)20(15(23)18(13)2)9-11(21)8-19-6-4-3-5-7-19/h10-11,21H,3-9H2,1-2H3 |
| InChIKey | IFWNJZYLUUVPCJ-UHFFFAOYSA-N |
| Molecular Weight | 321.381 g/mol |
| SMILES | OC(CN1C(C2=C(N(C1=O)C)N=CN2C)=O)CN1CCCCC1 |