John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=7a1LtpaLdot SpectraBase Spectrum ID=2v2bNkU69sM

(accessed ).
2,9,25,32-TETRAOXO-4,7,27,30-TETRAKIS-(CARBOXYMETHYL)-1,4,7,10,24,27,30,33-OCTAAZA-[10.1.10.1]-PARACYCLOPHANE
SpectraBase Compound ID 7a1LtpaLdot
InChI InChI=1S/C46H52N8O12/c55-39-23-51(27-43(59)60)17-18-52(28-44(61)62)25-41(57)49-37-13-5-33(6-14-37)22-34-7-15-38(16-8-34)50-42(58)26-54(30-46(65)66)20-19-53(29-45(63)64)24-40(56)48-36-11-3-32(4-12-36)21-31-1-9-35(47-39)10-2-31/h1-16H,17-30H2,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKey HFZGAJNVMGDLBF-UHFFFAOYSA-N
Mol Weight 909.0 g/mol
Molecular Formula C46H52N8O12
Exact Mass 908.37047 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2v2bNkU69sM
Name 2,9,25,32-TETRAOXO-4,7,27,30-TETRAKIS-(CARBOXYMETHYL)-1,4,7,10,24,27,30,33-OCTAAZA-[10.1.10.1]-PARACYCLOPHANE
Compound Number 2
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C46H52N8O12
InChI InChI=1S/C46H52N8O12/c55-39-23-51(27-43(59)60)17-18-52(28-44(61)62)25-41(57)49-37-13-5-33(6-14-37)22-34-7-15-38(16-8-34)50-42(58)26-54(30-46(65)66)20-19-53(29-45(63)64)24-40(56)48-36-11-3-32(4-12-36)21-31-1-9-35(47-39)10-2-31/h1-16H,17-30H2,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKey HFZGAJNVMGDLBF-UHFFFAOYSA-N
Literature Reference Author M.B.INOUE,E.F.VELAZQUEZ,M.INOUE,Q.FERNANDO
Literature Reference Citation J.CHEM.SOC.PERKIN-2,2113(1997)
Literature Reference DOI 10.1039/a700242d
Molecular Weight 908.965 g/mol
Solvent D2O;PD=10.2
Source File Reference UWRU6313
SpectraBase Batch ID A16ojJq1DDO