Dataset

MS-364-neu[50]

Chemical Information

molecular Image
InChI InChI=1S/C20H27FN2O3/c1-20(2,3)17(19(25)26-4)22-18(24)15-13-23(12-8-7-11-21)16-10-6-5-9-14(15)16/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3,(H,22,24)
SMILES COC(=O)C(NC(=O)C1=CN(CCCCF)C2=CC=CC=C12)C(C)(C)C
InChI Key QIKHYQCWGUGFBB-UHFFFAOYSA-N
Exact Mass 362.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s707.d3483
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3483
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-fluorobutyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.1457 K

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [9.2552823760216, 220.030094602216]

    number of data points : 9 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    PD130913 ProbesDrugs
    163183664 PubChem
    The data in this table is sourced from UniChem at EBI.