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carbamimidothioic acid, N'-[(E)-1,3-benzodioxol-5-ylmethyl]-N-(4-ethoxyphenyl)-, 1-(4-ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl ester

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carbamimidothioic acid, N'-[(E)-1,3-benzodioxol-5-ylmethyl]-N-(4-ethoxyphenyl)-, 1-(4-ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl ester
SpectraBase Compound ID KbCxe52uu4l
InChI InChI=1S/C29H29N3O6S/c1-3-35-22-10-6-20(7-11-22)31-29(30-17-19-5-14-24-25(15-19)38-18-37-24)39-26-16-27(33)32(28(26)34)21-8-12-23(13-9-21)36-4-2/h5-15,26H,3-4,16-18H2,1-2H3,(H,30,31)
InChIKey MYVJHZSNQHDWSO-UHFFFAOYSA-N
Mol Weight 547.63 g/mol
Molecular Formula C29H29N3O6S
Exact Mass 547.177707 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 2PUBheWZ1Ok
Name carbamimidothioic acid, N'-[(E)-1,3-benzodioxol-5-ylmethyl]-N-(4-ethoxyphenyl)-, 1-(4-ethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl ester
Copyright Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 547.177706834 u
Formula C29H29N3O6S
InChI InChI=1S/C29H29N3O6S/c1-3-35-22-10-6-20(7-11-22)31-29(30-17-19-5-14-24-25(15-19)38-18-37-24)39-26-16-27(33)32(28(26)34)21-8-12-23(13-9-21)36-4-2/h5-15,26H,3-4,16-18H2,1-2H3,(H,30,31)
InChIKey MYVJHZSNQHDWSO-UHFFFAOYSA-N
Molecular Weight 547.626 g/mol
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_1806
Solvent DMSO-d6
Source Vendor ID: ZI/8173197; Lab Info: PE; Lab Number: PE-0005268