Dataset

MS-234[23]

Chemical Information

molecular Image
InChI InChI=1S/C22H24N4O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,16H2,1-2H3,(H,24,27)
SMILES CC(C)(NC(=O)C1=NN(CCCCC#N)C2=CC=CC=C12)C1=CC=CC=C1
InChI Key JGTSOWOPISVAHG-UHFFFAOYSA-N
Exact Mass 360.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s710.d3498
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3498
Version
Author Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language english
MetadataPublished 2025-01-09T07:49:00.000000Z
Related Molecule
  • 1-(4-cyanobutyl)-N-(2-phenylpropan-2-yl)indazole-3-carboxamide
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 298.1707 K

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [15.6182887901094, 165.003861462911]

    number of data points : 3 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    CB23375794 ChemicalBook
    117650402 PubChem
    ZINC000575598516 ZINC
    V6DM582RV1 FDA SRS
    SCHEMBL16173797 SureChEMBL
    PD043873 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.