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2,2',2''-(1,3,5-BENZENETRIYL)-TRIS-[4,5-DIHYDRO-5-(5-HYDROXYPENTYLIMINO)-4-METHYL-1,3,4-THIADIAZOLE]
SpectraBase Compound ID 9rfcpif4SWB
InChI InChI=1S/C30H45N9O3S3/c1-37-28(31-13-7-4-10-16-40)43-25(34-37)22-19-23(26-35-38(2)29(44-26)32-14-8-5-11-17-41)21-24(20-22)27-36-39(3)30(45-27)33-15-9-6-12-18-42/h19-21,40-42H,4-18H2,1-3H3/b31-28+,32-29+,33-30+
InChIKey RQWXEFRMMSZKBN-MSMGOPBLSA-N
Mol Weight 675.9 g/mol
Molecular Formula C30H45N9O3S3
Exact Mass 675.28075 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1d0bxJbJp9T
Name 2,2',2''-(1,3,5-BENZENETRIYL)-TRIS-[4,5-DIHYDRO-5-(5-HYDROXYPENTYLIMINO)-4-METHYL-1,3,4-THIADIAZOLE]
Compound Number 10E
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C30H45N9O3S3
InChI InChI=1S/C30H45N9O3S3/c1-37-28(31-13-7-4-10-16-40)43-25(34-37)22-19-23(26-35-38(2)29(44-26)32-14-8-5-11-17-41)21-24(20-22)27-36-39(3)30(45-27)33-15-9-6-12-18-42/h19-21,40-42H,4-18H2,1-3H3/b31-28+,32-29+,33-30+
InChIKey RQWXEFRMMSZKBN-MSMGOPBLSA-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 675.926 g/mol
Solvent DMSO-D6
Source File Reference UWCP6782