| SpectraBase Compound ID | 5wQXUSx7BKe |
|---|---|
| InChI | InChI=1S/C13H19NO3/c1-14-5-4-9-6-12(16-2)13(17-3)7-10(9)11(14)8-15/h6-7,11,15H,4-5,8H2,1-3H3 |
| InChIKey | MPQNKXAKACYHDY-UHFFFAOYSA-N |
| Mol Weight | 237.3 g/mol |
| Molecular Formula | C13H19NO3 |
| Exact Mass | 237.136493 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H71ebWR1AE8 |
|---|---|
| Name | Calycotomine, N-methyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 237.136493473 u |
| Formula | C13H19NO3 |
| InChI | InChI=1S/C13H19NO3/c1-14-5-4-9-6-12(16-2)13(17-3)7-10(9)11(14)8-15/h6-7,11,15H,4-5,8H2,1-3H3 |
| InChIKey | MPQNKXAKACYHDY-UHFFFAOYSA-N |
| Molecular Weight | 237.299 g/mol |
| SMILES | C1(=C(C=C2C(=C1)C(N(CC2)C)CO)OC)OC |