| SpectraBase Compound ID | 8Pg2VJWJbGG |
|---|---|
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39) |
| InChIKey | XCGSFFUVFURLIX-UHFFFAOYSA-N |
| Mol Weight | 581.7 g/mol |
| Molecular Formula | C33H35N5O5 |
| Exact Mass | 581.263819 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6E70lDAmYun |
|---|---|
| Name | Ergotamine |
| CAS Registry Number | 113-15-5 |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C33H35N5O5 |
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39) |
| InChIKey | XCGSFFUVFURLIX-UHFFFAOYSA-N |
| Instrument Name | Varian XL-100 |
| Literature Reference | N.J. Bach, H.E. Boaz, C.J. Chang, E.Wenkert, J. Org. Chem. 39, 1272 (1974). |
| NMR Standard | DMSO-D6 |
| Origin | Chemical Concepts. A Wiley Division. Weinheim, Germany |
| Solvent | DMSO-D6 |