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7-{2-[4-(p-fluorobenzoyl)piperidino]ethyl]theophylline

View entire compound with spectra: 2 NMR, 1 FTIR, and 2 MS (GC)

7-{2-[4-(p-fluorobenzoyl)piperidino]ethyl]theophylline
SpectraBase Compound ID 9w90AhVtiV0
InChI InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3
InChIKey PMEYQPKJAPXGPS-UHFFFAOYSA-N
Mol Weight 413.45 g/mol
Molecular Formula C21H24FN5O3
Exact Mass 413.186318 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID J6HtLmE5SXI
Name 7-{2-[4-(p-FLUOROBENZOYL)PIPERIDINO]ETHYL}THEOPHYLLINE
Source of Sample K. Thiele, Siegfried AG, Zofingen, Switzerland
Comments Tentative assignment
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H24FN5O3
InChI InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3
InChIKey PMEYQPKJAPXGPS-UHFFFAOYSA-N
Melting Point 143-145C
Molecular Weight 413.46
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20