Dataset

2g[13C NMR]

This dataset contains NMR spectra obtained for the sample -2g Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z108618_0305 (PA BBO 400S1 BBF-H-D-05 Z PLUS) NMR Pulse Sequence: 1d Temperature: 300.0006 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: 300.0018 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/C28H16S/c1-3-7-21-17(5-1)9-11-19-13-15-23-27(25(19)21)28-24(29-23)16-14-20-12-10-18-6-2-4-8-22(18)26(20)28/h1-16H
SMILES C1=CC2=C(C=C1)C1=C(C=C2)C=CC2=C1C1=C(C=CC3=C1C1=C(C=CC=C1)C=C3)S2
InChI Key UNKICAROUFRVIX-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p146.s1427.d6309
License URL
Source https://nmrxiv.org/D6309
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
  • 16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.020,29.023,28]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20(29),21,23,25,27-tetradecaene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 300.0006 K

    magnetic field strength : 9.397903774194397 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 238.854909537538

    number of data points : 65536 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    57370457 pubchem
    SUPNAS CCDC
    The data in this table is sourced from UniChem at EBI.