Dataset

MS_469.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C21H30N2O/c1-2-3-9-14-23-16-17(19-12-7-8-13-20(19)23)15-21(24)22-18-10-5-4-6-11-18/h7-8,12-13,16,18H,2-6,9-11,14-15H2,1H3,(H,22,24)
SMILES CCCCCN1C=C(CC(=O)NC2CCCCC2)C2=CC=CC=C21
InChI Key SYYOOLIGHZEOKJ-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s709.d3490
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3490
Version
Author Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language english
MetadataPublished 2025-01-09 07:49:00
Related Molecule
  • N-cyclohexyl-2-(1-pentylindol-3-yl)acetamide
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z125339_0020 (PA TBO 400S1 BB-H/F-D-05 Z FB)

    Temperature : 298.0029 K

    irradiation frequency : 400.169999999 MHz , 100.622826533 MHz

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : 9.61126397328895 , 220.030094602216

    number of data points : 9 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    PD165871 ProbesDrugs
    165361915 PubChem
    The data in this table is sourced from UniChem at EBI.