| SpectraBase Compound ID | 819ptHqJxSH |
|---|---|
| InChI | InChI=1S/C21H25N3O3/c1-12(11-27-13(2)25)23-21(26)15-7-17-16-5-4-6-18-20(16)14(9-22-18)8-19(17)24(3)10-15/h4-7,9,12,15,19,22H,8,10-11H2,1-3H3,(H,23,26) |
| InChIKey | IASWXEUISLDWRL-UHFFFAOYSA-N |
| Mol Weight | 367.45 g/mol |
| Molecular Formula | C21H25N3O3 |
| Exact Mass | 367.189592 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EMuFbHDyou2 |
|---|---|
| Name | Ergometrine ac P1299 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 367.189591674 u |
| Formula | C21H25N3O3 |
| InChI | InChI=1S/C21H25N3O3/c1-12(11-27-13(2)25)23-21(26)15-7-17-16-5-4-6-18-20(16)14(9-22-18)8-19(17)24(3)10-15/h4-7,9,12,15,19,22H,8,10-11H2,1-3H3,(H,23,26) |
| InChIKey | IASWXEUISLDWRL-UHFFFAOYSA-N |
| Molecular Weight | 367.449 g/mol |
| SMILES | C1=CC=C2C3=C1NC=C3CC1N(CC(C(=O)NC(C)COC(C)=O)C=C21)C |