Dataset

MS_312[30]

Chemical Information

molecular Image
InChI InChI=1S/C22H23FN2O3/c1-14(2)20(22(27)28-3)24-21(26)18-13-25(19-7-5-4-6-17(18)19)12-15-8-10-16(23)11-9-15/h4-11,13-14,20H,12H2,1-3H3,(H,24,26)
SMILES COC(=O)C(NC(=O)C1=CN(CC2=CC=C(F)C=C2)C2=C1C=CC=C2)C(C)C
InChI Key NYQOGZPXNJSYDW-UHFFFAOYSA-N
Exact Mass 382.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s721.d3556
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3556
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
  • methyl 2-[[1-[(4-fluorophenyl)methyl]indole-3-carbonyl]amino]-3-methylbutanoate
    • 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 : 298.0238 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
    PD044106 ProbesDrugs
    168314160 PubChem
    The data in this table is sourced from UniChem at EBI.