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3-(Acetamidomethylbenzyl)-1,5,9-tris(ethoxycarbo nylmethyl)-1,5,9-triaza-cyclododecane
SpectraBase Compound ID 6JkWjE2vU5P
InChI InChI=1S/C31H50N4O7/c1-5-40-29(37)22-33-14-8-16-34(23-30(38)41-6-2)20-28(21-35(17-9-15-33)24-31(39)42-7-3)18-26-10-12-27(13-11-26)19-32-25(4)36/h10-13,28H,5-9,14-24H2,1-4H3,(H,32,36)
InChIKey XXDXDXAUOXCWMS-UHFFFAOYSA-N
Mol Weight 590.8 g/mol
Molecular Formula C31H50N4O7
Exact Mass 590.36795 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GhruZJulRoj
Name 3-(Acetamidomethylbenzyl)-1,5,9-tris(ethoxycarbo nylmethyl)-1,5,9-triaza-cyclododecane
CAS Registry Number 124659-34-3
Comments C23,C27 AND C31 AT 20.80 PPM MUST BE IN ERROR - ELEMINATED, REASSIGNED A.H.
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C31H50N4O7
InChI InChI=1S/C31H50N4O7/c1-5-40-29(37)22-33-14-8-16-34(23-30(38)41-6-2)20-28(21-35(17-9-15-33)24-31(39)42-7-3)18-26-10-12-27(13-11-26)19-32-25(4)36/h10-13,28H,5-9,14-24H2,1-4H3,(H,32,36)
InChIKey XXDXDXAUOXCWMS-UHFFFAOYSA-N
Instrument Name Bruker AC-250
Literature Reference I.M. Helps, D. Parker, K.J. Jankowski, J. Chem. Soc. Perkin I 2079 (1989).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3