Dataset

MS_465[18]

Chemical Information

molecular Image
InChI InChI=1S/C18H26N4O2/c1-5-6-11-22-13-10-8-7-9-12(13)14(21-22)17(24)20-15(16(19)23)18(2,3)4/h7-10,15H,5-6,11H2,1-4H3,(H2,19,23)(H,20,24)
SMILES CCCCN1N=C(C(=O)NC(C(N)=O)C(C)(C)C)C2=CC=CC=C21
InChI Key GPWADXHYJAZPAX-UHFFFAOYSA-N
Exact Mass 330.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s727.d3586
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3586
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-3,3-dimethyl-1-oxobutan-2-yl)-1-butylindazole-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 : Z125339_0020 (PA TBO 400S1 BB-H/F-D-05 Z FB)

    Temperature : 298.0206 K

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [15.6182887901094, 165.003861462911]

    number of data points : 3 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    PD126389 ProbesDrugs
    162787825 PubChem
    The data in this table is sourced from UniChem at EBI.