John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=44eFyftYJA9 SpectraBase Spectrum ID=Ki3NRWNHMNQ

(accessed ).
N,N,N',N',N''-PENTAMETHYL-1,4,7-TRIAZAHEPTANE-1,7-BIS-(N,N'-DIMETHYL-N,N'-3-BETA-ACETATE-ERGOSTA-5,7,22-TRIENE)-AMMONIUM-DIBROMIDE
SpectraBase Compound ID 44eFyftYJA9
InChI InChI=1S/C69H113N3O4.2BrH/c1-46(2)48(5)18-20-50(7)58-26-28-60-56-24-22-52-42-54(30-34-66(52,9)62(56)32-36-68(58,60)11)75-64(73)44-71(14,15)40-38-70(13)39-41-72(16,17)45-65(74)76-55-31-35-67(10)53(43-55)23-25-57-61-29-27-59(69(61,12)37-33-63(57)67)51(8)21-19-49(6)47(3)4;;/h18-25,46-51,54-55,58-63H,26-45H2,1-17H3;2*1H/q+2;;/p-2/b20-18+,21-19+;;/t48-,49-,50+,51+,54-,55-,58+,59+,60-,61-,62-,63-,66-,67-,68+,69+;;/m0../s1
InChIKey IPDOABXIZMNUGQ-NIPNNJQVSA-L
Mol Weight 1208.5 g/mol
Molecular Formula C69H113Br2N3O4
Exact Mass 1205.709782 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ki3NRWNHMNQ
Name N,N,N',N',N''-PENTAMETHYL-1,4,7-TRIAZAHEPTANE-1,7-BIS-(N,N'-DIMETHYL-N,N'-3-BETA-ACETATE-ERGOSTA-5,7,22-TRIENE)-AMMONIUM-DIBROMIDE
Compound Number 5
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C69H113Br2N3O4
InChI InChI=1S/C69H113N3O4.2BrH/c1-46(2)48(5)18-20-50(7)58-26-28-60-56-24-22-52-42-54(30-34-66(52,9)62(56)32-36-68(58,60)11)75-64(73)44-71(14,15)40-38-70(13)39-41-72(16,17)45-65(74)76-55-31-35-67(10)53(43-55)23-25-57-61-29-27-59(69(61,12)37-33-63(57)67)51(8)21-19-49(6)47(3)4;;/h18-25,46-51,54-55,58-63H,26-45H2,1-17H3;2*1H/q+2;;/p-2/b20-18+,21-19+;;/t48-,49-,50+,51+,54-,55-,58+,59+,60-,61-,62-,63-,66-,67-,68+,69+;;/m0../s1
InChIKey IPDOABXIZMNUGQ-NIPNNJQVSA-L
Literature Reference Author B.BRYCKI,H.KOENIG,I.KOWALCZYK,T.POSPIESZNY
Literature Reference Citation MOLECULES,19,9419(2014)
Literature Reference DOI 10.3390/molecules19079419
Molecular Weight 1208.482 g/mol
Solvent CDCl3
Source File Reference UWIR15077
SpectraBase Batch ID 1gUOkZv9kQU