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1,4,7,10-TETRAKIS-[(S)-1-(4-CYANOPHENYL)-ETHYL-CARBAMOYL-METHYL]-1,4,7,10-TETRA-AZA-CYCLODODECANE
SpectraBase Compound ID 3WCn9bzb1Me
InChI InChI=1S/C56H72N8O12/c1-37(41-9-17-45(18-10-41)53(69)73-5)57-49(65)33-61-25-27-62(34-50(66)58-38(2)42-11-19-46(20-12-42)54(70)74-6)29-31-64(36-52(68)60-40(4)44-15-23-48(24-16-44)56(72)76-8)32-30-63(28-26-61)35-51(67)59-39(3)43-13-21-47(22-14-43)55(71)75-7/h9-24,37-40H,25-36H2,1-8H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t37-,38-,39-,40+/m0/s1
InChIKey MQLOHGMCSUJBBQ-IJERZTCISA-N
Mol Weight 1049.2 g/mol
Molecular Formula C56H72N8O12
Exact Mass 1048.52697 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AFXtfv5Av42
Name 1,4,7,10-TETRAKIS-[(S)-1-(4-CYANOPHENYL)-ETHYL-CARBAMOYL-METHYL]-1,4,7,10-TETRA-AZA-CYCLODODECANE
Compound Number 7
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C56H72N8O12
InChI InChI=1S/C56H72N8O12/c1-37(41-9-17-45(18-10-41)53(69)73-5)57-49(65)33-61-25-27-62(34-50(66)58-38(2)42-11-19-46(20-12-42)54(70)74-6)29-31-64(36-52(68)60-40(4)44-15-23-48(24-16-44)56(72)76-8)32-30-63(28-26-61)35-51(67)59-39(3)43-13-21-47(22-14-43)55(71)75-7/h9-24,37-40H,25-36H2,1-8H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t37-,38-,39-,40+/m0/s1
InChIKey MQLOHGMCSUJBBQ-IJERZTCISA-N
Literature Reference Author R.S.DICKINS,J.A.K.HOWARD,C.L.MAUPIN,J.M.MOLONEY,D.PARKER,J.P .RIEHL,G.SILIGARDI,J
Literature Reference Citation CHEM.EUR.J.,5,1095(1999)
Literature Reference DOI 10.1002/(sici)1521-3765(19990301)5:3<1095::aid-chem1095>3.0.co;2-c
Molecular Weight 1049.234 g/mol
Solvent CDCl3
Source File Reference UWMP15153