Dataset

MS_449.hsqc

Chemical Information

molecular Image
InChI InChI=1S/C21H31N3O3/c1-6-8-11-14-24-16-13-10-9-12-15(16)17(23-24)19(25)22-18(21(3,4)5)20(26)27-7-2/h9-10,12-13,18H,6-8,11,14H2,1-5H3,(H,22,25)
SMILES CCCCCN1N=C(C(=O)NC(C(=O)OCC)C(C)(C)C)C2=CC=CC=C21
InChI Key HKKKXLZFEZHHFC-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s716.d3527
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3527
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
  • ethyl 3,3-dimethyl-2-[(1-pentylindazole-3-carbonyl)amino]butanoate
    • 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 : 297.9671 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 : 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
    162705328 PubChem
    PD151337 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.