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benzoic acid, 4-[(3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,5-dioxopyrrolidinyl]-, butyl ester

View entire compound with spectra: 2 NMR

benzoic acid, 4-[(3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,5-dioxopyrrolidinyl]-, butyl ester
SpectraBase Compound ID J5kFstykpXK
InChI InChI=1S/C22H21NO6/c1-2-3-10-29-22(28)15-5-7-17(8-6-15)23-20(26)13-16(21(23)27)11-14-4-9-18(24)19(25)12-14/h4-9,11-12,24-25H,2-3,10,13H2,1H3/b16-11+
InChIKey BJBJDFUOVJYLJK-LFIBNONCSA-N
Mol Weight 395.41 g/mol
Molecular Formula C22H21NO6
Exact Mass 395.136887 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BW7EcQgEivX
Name Benzoic acid, 4-[(3E)-3-[(3,4-dihydroxyphenyl)methylene]-2,5-dioxopyrrolidinyl]-, butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 395.136887394 u
Formula C22H21NO6
InChI InChI=1S/C22H21NO6/c1-2-3-10-29-22(28)15-5-7-17(8-6-15)23-20(26)13-16(21(23)27)11-14-4-9-18(24)19(25)12-14/h4-9,11-12,24-25H,2-3,10,13H2,1H3/b16-11+
InChIKey BJBJDFUOVJYLJK-LFIBNONCSA-N
Molecular Weight 395.411 g/mol
SMILES OC=1C=C(C=CC1O)\C=C\1C(N(C(C1)=O)C=1C=CC(C(=O)OCCCC)=CC1)=O