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2,2',2''-(1,3,5-BENZENETRIYL)-TRIS-[5-BENZYLIMINO-4,5-DIHYDRO-4-METHYL-1,3,4-THIADIAZOLE]
SpectraBase Compound ID 9Apn7c3RmbA
InChI InChI=1S/C36H33N9S3/c1-43-34(37-22-25-13-7-4-8-14-25)46-31(40-43)28-19-29(32-41-44(2)35(47-32)38-23-26-15-9-5-10-16-26)21-30(20-28)33-42-45(3)36(48-33)39-24-27-17-11-6-12-18-27/h4-21H,22-24H2,1-3H3/b37-34+,38-35+,39-36+
InChIKey GATOTLKBQLNZAT-GMHCBVOVSA-N
Mol Weight 687.9 g/mol
Molecular Formula C36H33N9S3
Exact Mass 687.202106 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1Q7LxMbZnoN
Name 2,2',2''-(1,3,5-BENZENETRIYL)-TRIS-[5-BENZYLIMINO-4,5-DIHYDRO-4-METHYL-1,3,4-THIADIAZOLE]
Compound Number 10F
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H33N9S3
InChI InChI=1S/C36H33N9S3/c1-43-34(37-22-25-13-7-4-8-14-25)46-31(40-43)28-19-29(32-41-44(2)35(47-32)38-23-26-15-9-5-10-16-26)21-30(20-28)33-42-45(3)36(48-33)39-24-27-17-11-6-12-18-27/h4-21H,22-24H2,1-3H3/b37-34+,38-35+,39-36+
InChIKey GATOTLKBQLNZAT-GMHCBVOVSA-N
Literature Reference Author P.MOLINA,A.TARRAGA,I.DIAZ,A.ESPINOSA,C.GASPAR
Literature Reference Citation HETEROCYCLES,36,1263(1993)
Literature Reference DOI 10.3987/COM-92-6275
Molecular Weight 687.898 g/mol
Solvent CDCl3
Source File Reference UWCP6783