For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Pentazocine, heptafluorobutyrate

View entire compound with spectra: 1 NMR

Pentazocine, heptafluorobutyrate
SpectraBase Compound ID CF3P2wbZDha
InChI InChI=1S/C23H26F7NO2/c1-13(2)7-9-31-10-8-20(4)14(3)18(31)11-15-5-6-16(12-17(15)20)33-19(32)21(24,25)22(26,27)23(28,29)30/h5-7,12,14,18H,8-11H2,1-4H3/t14-,18-,20-/m1/s1
InChIKey PCDBEPIFOORNQO-LXGCGDOSSA-N
Mol Weight 481.45 g/mol
Molecular Formula C23H26F7NO2
Exact Mass 481.185176 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 5B46QkdJrfm
Name Pentazocine, heptafluorobutyrate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 481.185176220 u
Formula C23H26F7NO2
InChI InChI=1S/C23H26F7NO2/c1-13(2)7-9-31-10-8-20(4)14(3)18(31)11-15-5-6-16(12-17(15)20)33-19(32)21(24,25)22(26,27)23(28,29)30/h5-7,12,14,18H,8-11H2,1-4H3/t14-,18-,20-/m1/s1
InChIKey PCDBEPIFOORNQO-LXGCGDOSSA-N
Molecular Weight 481.455 g/mol
SMILES C1=2[C@]3([C@@]([H])([C@@](CC2C=CC(=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)(N(CC3)CC=C(C)C)[H])C)C