| SpectraBase Compound ID | KDteIsjpU19 |
|---|---|
| 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)/t21-,25+,26-,27-,32+,33-/m0/s1 |
| InChIKey | XCGSFFUVFURLIX-BRMNWJGKSA-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 | 8oShN4juGfQ |
|---|---|
| Name | ERGOTAMININE |
| CAS Registry Number | 639-81-6 |
| Compound Number | 3G-13 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. 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)/t21-,25+,26-,27-,32+,33-/m0/s1 |
| InChIKey | XCGSFFUVFURLIX-BRMNWJGKSA-N |
| Literature Reference Author | N.J.BACH,H.E.BOAZ,E.C.KORNFELD,C.J.CHANG,H.G.FLOSS,E.W.HAGAM AN,E.WENKERT |
| Literature Reference Citation | J.ORG.CHEM.,39,1272(1974) |
| Literature Reference DOI | 10.1021/jo00923a025 |
| Molecular Weight | 581.671 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UNIW12087 |