Dataset

MS-388.cosy

Chemical Information

molecular Image
InChI InChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)
SMILES CCOC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C
InChI Key YOECWCNJGHHTMN-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s719.d3545
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3545
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 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.1266 K

    irradiation frequency : 400.169999999 MHz , 400.169999999 MHz

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : cosygpmfphpp

    Spectral Width : 13.1522326699344 , 13.1522326699344

    number of data points : 7 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    139598057 PubChem
    PD044669 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.