Dataset

MS-309[49]

Chemical Information

molecular Image
InChI InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)/t17-/m1/s1
SMILES COC(=O)[C@@H](NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)(C)C
InChI Key PWEKNGSNNAKWBL-QGZVFWFLSA-N
Exact Mass 377.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s712.d3510
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3510
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 (2S)-2-[[1-(5-fluoropentyl)indazole-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 : 298.4339 K

    magnetic field strength : 9.39863077686478 Tesla

    number of scans : 12 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [13.1522326699344, 220.030094602216]

    number of data points : 8 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    PD064853 ProbesDrugs
    121491649 PubChem
    FD7BD1M9FY FDA SRS
    The data in this table is sourced from UniChem at EBI.