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3-{3-[(E)-(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoic acid

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3-{3-[(E)-(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoic acid
SpectraBase Compound ID AcvG94yFO3D
InChI InChI=1S/C22H21N3O4S/c1-5-9-24-20(27)17(19(26)23-22(24)30)11-15-10-12(2)25(14(15)4)18-8-6-7-16(13(18)3)21(28)29/h5-8,10-11H,1,9H2,2-4H3,(H,28,29)(H,23,26,30)/b17-11+
InChIKey DEQFMGFATMIMGI-GZTJUZNOSA-N
Mol Weight 423.49 g/mol
Molecular Formula C22H21N3O4S
Exact Mass 423.125277 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID Lk74VUAB0jC
Name 3-{3-[(E)-(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoic acid
Author A.V.Yarkov, IPAC, Russia
Copyright Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI InChI=1S/C22H21N3O4S/c1-5-9-24-20(27)17(19(26)23-22(24)30)11-15-10-12(2)25(14(15)4)18-8-6-7-16(13(18)3)21(28)29/h5-8,10-11H,1,9H2,2-4H3,(H,28,29)(H,23,26,30)/b17-11+
InChIKey DEQFMGFATMIMGI-GZTJUZNOSA-N
NMR Offset 15.5012
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UBI_21270_10089
Owner Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State soluted
Solvent DMSO-d6
Source File Reference VendorID: 1002766; UBI_ID: UBI-010092
Synonyms 3-{3-[(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-2-methylbenzoic acid
Temperature 315 °C