Dataset

1i[1i-1H]

This dataset contains NMR spectra obtained for the sample -1i Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z107909_0022 (CP DCH 500S2 C/H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.001 Observed Frequency: 125.757788526 Magnetic Field Strength: 11.744561760260211 Number of Scans: 64 NMR Pulse Sequence: zgdc30 Spectral Width: 272.2903092869 Number of Data Points: 171232 Relaxation Delay: 1.2 Observed Frequency: 125.772288526 Nucleus: 19F NMR Solvent: CDCl3 NMR Probe: Z127784_0003 (CP BBO 500S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.0002 Observed Frequency: 470.639424 Magnetic Field Strength: 11.745652783550174 Number of Scans: 16 NMR Pulse Sequence: zgfhigqn30 Spectral Width: 295.136305525021 Number of Data Points: 833318 Relaxation Delay: 0.1 Observed Frequency: 470.59235441 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z107909_0022 (CP DCH 500S2 C/H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.0031 Observed Frequency: 500.13 Magnetic Field Strength: 11.746350800110099 Number of Scans: 8 NMR Pulse Sequence: zg30 Spectral Width: 21.7333493299568 Number of Data Points: 86956 Relaxation Delay: 0.5 Observed Frequency: 500.13300078

Chemical Information

molecular Image
InChI InChI=1S/C28H27F6NO2/c1-2-37-25(36)12-16-35(20-21-9-5-3-6-10-21)26(13-7-4-8-14-26)15-11-22-17-23(27(29,30)31)19-24(18-22)28(32,33)34/h3,5-6,9-10,12,16-19H,2,4,7-8,13-14,20H2,1H3/b16-12+
SMILES CCOC(=O)/C=C/N(CC1=CC=CC=C1)C1(C#CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)CCCCC1
InChI Key ZBMZYOOBQJIEMC-FOWTUZBSSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p165.s1734.d7694
License URL
Source https://nmrxiv.org/D7694
Version
Author
Maintainer
Language english
MetadataPublished 2026-03-20T08:59:28.000000Z
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

NMR probe : Z107909_0022 (CP DCH 500S2 C/H-D-05 Z)

Temperature : 298.0031 K

magnetic field strength : 11.746350800110099 Tesla

number of scans : 8 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 21.7333493299568

number of data points : 86956 points

relaxation time measurement : 0.5 seconds

Data-Source Molecule ID Data-Source
No additional information available for this Dataset.