Dataset

MS-411[67]

Chemical Information

molecular Image
InChI InChI=1S/C22H31FN2O3/c1-5-28-21(27)19(22(2,3)4)24-20(26)17-15-25(14-10-6-9-13-23)18-12-8-7-11-16(17)18/h7-8,11-12,15,19H,5-6,9-10,13-14H2,1-4H3,(H,24,26)
SMILES CCOC(=O)C(NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12)C(C)(C)C
InChI Key RNWBJOCYFGGMRJ-UHFFFAOYSA-N
Exact Mass 390.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s713.d3513
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3513
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
  • ethyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoate
    • 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 : 298.1288 K

    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
    PD130959 ProbesDrugs
    162368718 PubChem
    The data in this table is sourced from UniChem at EBI.