| SpectraBase Compound ID | 3OnlfdbZfwh |
|---|---|
| InChI | InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-,23?/m1/s1 |
| InChIKey | WOIHSNDTPKFAJW-LNWQLOGCSA-N |
| Mol Weight | 330.49 g/mol |
| Molecular Formula | C19H26N2OS |
| Exact Mass | 330.176585 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K4A3kNXY2Yq |
|---|---|
| Name | Pergolide - sulfoxide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 330.176584638 u |
| Formula | C19H26N2OS |
| InChI | InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-,23?/m1/s1 |
| InChIKey | WOIHSNDTPKFAJW-LNWQLOGCSA-N |
| Molecular Weight | 330.490 g/mol |
| SMILES | C=12C=3C(=CC=CC3NC1)[C@@]1([C@@](C2)(N(C[C@@](CS(=O)C)([H])C1)CCC)[H])[H] |