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Ergotamine
SpectraBase Compound ID EwZMl5SkNb9
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+/m1/s1
InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-N
Mol Weight 581.7 g/mol
Molecular Formula C33H35N5O5
Exact Mass 581.263819 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CvEkdFZnzIF
Name ERGOTAMINE
CAS Registry Number 113-15-5
Compound Number 3F-12
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+/m1/s1
InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-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 UNIW12086