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7-(2-Chloroethyl)theophylline

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7-(2-Chloroethyl)theophylline
SpectraBase Compound ID FSlmce9vhK0
InChI InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKey QCIARNIKNKKHFH-UHFFFAOYSA-N
Mol Weight 242.67 g/mol
Molecular Formula C9H11ClN4O2
Exact Mass 242.057053 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID KLeObl3zpPE
Name 1H-purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
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/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKey QCIARNIKNKKHFH-UHFFFAOYSA-N
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Origin 1H_CB3_9000_9
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: NMR/11249544