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3,3-dimethyl-1-oxo-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-10-ium
SpectraBase Compound ID LHmjmLYOQYa
InChI InChI=1S/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-6-4-3-5-15(16)26-17)13-7-9-14(10-8-13)22(23,24)25/h3-10,20,26-27H,11-12H2,1-2H3/p+1
InChIKey KGIANOGIIUBHBP-UHFFFAOYSA-O
Mol Weight 387.43 g/mol
Molecular Formula C22H22F3N2O
Exact Mass 387.168423 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID DzXRtYNsedn
Name 3,3-dimethyl-1-oxo-11-[4-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-10-ium
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/C22H21F3N2O/c1-21(2)11-17-19(18(28)12-21)20(27-16-6-4-3-5-15(16)26-17)13-7-9-14(10-8-13)22(23,24)25/h3-10,20,26-27H,11-12H2,1-2H3/p+1
InChIKey KGIANOGIIUBHBP-UHFFFAOYSA-O
NMR Offset 16.0772
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UBI_21270_18185
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: UZI/9120411; UBI_ID: UBI-018188
Temperature 313 °C