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2,2',2''-(1,3,5-BENZENETRIYL)-TRIS-[4,5-DIHYDRO-5-(2-HYDROXYETHYLIMINO)-4-METHYL-1,3,4-THIADIAZOLE]

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2,2',2''-(1,3,5-BENZENETRIYL)-TRIS-[4,5-DIHYDRO-5-(2-HYDROXYETHYLIMINO)-4-METHYL-1,3,4-THIADIAZOLE]
SpectraBase Compound ID 3oN8o8Ljafm
InChI InChI=1S/C21H27N9O3S3/c1-28-19(22-4-7-31)34-16(25-28)13-10-14(17-26-29(2)20(35-17)23-5-8-32)12-15(11-13)18-27-30(3)21(36-18)24-6-9-33/h10-12,31-33H,4-9H2,1-3H3/b22-19+,23-20+,24-21+
InChIKey SITFXEHSKALGHI-IKVQWSBMSA-N
Mol Weight 549.69 g/mol
Molecular Formula C21H27N9O3S3
Exact Mass 549.139899 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ACH8AMQWE1W
Name 2,2',2''-(1,3,5-BENZENETRIYL)-TRIS-[4,5-DIHYDRO-5-(2-HYDROXYETHYLIMINO)-4-METHYL-1,3,4-THIADIAZOLE]
Compound Number 10B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H27N9O3S3
InChI InChI=1S/C21H27N9O3S3/c1-28-19(22-4-7-31)34-16(25-28)13-10-14(17-26-29(2)20(35-17)23-5-8-32)12-15(11-13)18-27-30(3)21(36-18)24-6-9-33/h10-12,31-33H,4-9H2,1-3H3/b22-19+,23-20+,24-21+
InChIKey SITFXEHSKALGHI-IKVQWSBMSA-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 549.684 g/mol
Solvent DMSO-D6:TFA
Source File Reference UWCP6779