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#12;[1,1',1'',1'''-[[[[[[5-(CHLOROMETHYL)-1,3-PHENYLENE]-BIS-(OXY)]-BIS-(METHYLENE)]-BIS-(BENZENE-5,3,1-TRIYL)]-TETRAKIS-(OXY)]-TETRAKIS-(METHYLENE)]-TETRAPYRE
SpectraBase Compound ID 5Rm7F6MDE2g
InChI InChI=1S/C89H59ClO6/c90-46-53-37-72(91-47-54-39-74(93-49-68-25-21-64-17-13-56-5-1-9-60-29-33-78(68)86(64)82(56)60)44-75(40-54)94-50-69-26-22-65-18-14-57-6-2-10-61-30-34-79(69)87(65)83(57)61)43-73(38-53)92-48-55-41-76(95-51-70-27-23-66-19-15-58-7-3-11-62-31-35-80(70)88(66)84(58)62)45-77(42-55)96-52-71-28-24-67-20-16-59-8-4-12-63-32-36-81(71)89(67)85(59)63/h1-45H,46-52H2
InChIKey GILRISLCSFAMBY-UHFFFAOYSA-N
Mol Weight 1259.9 g/mol
Molecular Formula C89H59ClO6
Exact Mass 1258.400017 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C3oJtcaAyWB
Name #12;[1,1',1'',1'''-[[[[[[5-(CHLOROMETHYL)-1,3-PHENYLENE]-BIS-(OXY)]-BIS-(METHYLENE)]-BIS-(BENZENE-5,3,1-TRIYL)]-TETRAKIS-(OXY)]-TETRAKIS-(METHYLENE)]-TETRAPYRE
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C89H59ClO6
InChI InChI=1S/C89H59ClO6/c90-46-53-37-72(91-47-54-39-74(93-49-68-25-21-64-17-13-56-5-1-9-60-29-33-78(68)86(64)82(56)60)44-75(40-54)94-50-69-26-22-65-18-14-57-6-2-10-61-30-34-79(69)87(65)83(57)61)43-73(38-53)92-48-55-41-76(95-51-70-27-23-66-19-15-58-7-3-11-62-31-35-80(70)88(66)84(58)62)45-77(42-55)96-52-71-28-24-67-20-16-59-8-4-12-63-32-36-81(71)89(67)85(59)63/h1-45H,46-52H2
InChIKey GILRISLCSFAMBY-UHFFFAOYSA-N
Literature Reference Author E.G.MORALES-ESPINOZA,I.V.LIJANOVA,O.G.MORALES-SAAVEDRA,V.TOR RES-ZUNIGA,S.HERNAND
Literature Reference Citation MOLECULES,16,6950(2011)
Literature Reference DOI 10.3390/molecules16086950
Molecular Weight 1259.897 g/mol
Sample ID 56
Solvent CDCl3