Dataset

2h[1H NMR]

This dataset contains NMR spectra obtained for the sample -2h Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0007 Observed Frequency: 100.63037 Magnetic Field Strength: 9.397903774194397 Number of Scans: 1024 NMR Pulse Sequence: zgpg30 Spectral Width: 238.854909537538 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 100.640433077 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0011 Observed Frequency: 400.2 Magnetic Field Strength: 9.399335353216285 Number of Scans: 16 NMR Pulse Sequence: zg30 Spectral Width: 20.5488091609784 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 400.202471398822

Chemical Information

molecular Image
InChI InChI=1S/C21H13N/c1-2-6-17-14(5-1)9-10-15-11-12-16-13-22-19-8-4-3-7-18(19)21(16)20(15)17/h1-13H
SMILES C1=CC2=CC=C3C=CC4=C(C5=C(C=CC=C5)N=C4)C3=C2C=C1
InChI Key QIBBKLNDUQVRPK-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p146.s1433.d6322
License URL
Source https://nmrxiv.org/D6322
Version
Author Katherine Lyon, Chenyu Pan, Shainthavaan Sathiyalingam, Yang Wu, Jochen R. Brandt
Maintainer
Language english
MetadataPublished 2026-03-26T10:57:31.000000Z
Related Molecule
  • 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS)

    Temperature : 299.9988 K

    magnetic field strength : 9.399335353216285 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.5488091609784

    number of data points : 65536 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    11231298 pubchem
    NAKKOA CCDC
    The data in this table is sourced from UniChem at EBI.