Dataset

MS-363-neu[20]

Chemical Information

molecular Image
InChI InChI=1S/C21H24N4O2/c1-2-3-13-25-18-12-8-7-11-16(18)19(24-25)21(27)23-17(20(22)26)14-15-9-5-4-6-10-15/h4-12,17H,2-3,13-14H2,1H3,(H2,22,26)(H,23,27)
SMILES CCCCN1N=C(C(=O)NC(CC2=CC=CC=C2)C(N)=O)C2=CC=CC=C21
InChI Key OYARCJMQMAFMTG-UHFFFAOYSA-N
Exact Mass 364.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s715.d3521
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3521
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
  • N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-butylindazole-3-carboxamide
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.1432 K

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 20.4829714797442

    number of data points : 10 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    PD096461 ProbesDrugs
    CB94670705 ChemicalBook
    168313967 PubChem
    The data in this table is sourced from UniChem at EBI.