Dataset

MS-194.1d

Chemical Information

molecular Image
InChI InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)
SMILES COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C
InChI Key FRFFLYJQPCIIQB-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s726.d3579
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3579
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
  • methyl 2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.1481 K

    magnetic field strength : 9.39662869817959 Tesla

    number of scans : 4096 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 236.597836844585

    number of data points : 10 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    J3.458.528H Nikkaji
    2N1280157D FDA SRS
    119058044 PubChem
    PD046286 ProbesDrugs
    HMDB0254816 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.