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Quabain MS2

View entire compound with spectra: 4 NMR, and 20 MS (LC)

Quabain MS2
SpectraBase Compound ID 5rXvHidJKWU
InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3
InChIKey LPMXVESGRSUGHW-UHFFFAOYSA-N
Mol Weight 584.7 g/mol
Molecular Formula C29H44O12
Exact Mass 584.283277 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4L0Ob4IPdf0
Name Ouabain
CAS Registry Number 630-60-4
Copyright Copyright © 2002-2025 Wiley-VCH GmbH. All Rights Reserved.
Formula C29H44O12
InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3
InChIKey LPMXVESGRSUGHW-UHFFFAOYSA-N
Instrument Name Varian CFT-20
Literature Reference L. Brown, H.T. Cheung, R. Thomas, J. Chem. Soc. Perkin I 1779 (1981).
NMR Standard CDCl3
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3/DMSO-D6