Dataset

MS-381[77]

Chemical Information

molecular Image
InChI InChI=1S/C23H27FN2O/c1-23(2,18-11-5-3-6-12-18)25-22(27)20-17-26(16-10-4-9-15-24)21-14-8-7-13-19(20)21/h3,5-8,11-14,17H,4,9-10,15-16H2,1-2H3,(H,25,27)
SMILES CC(C)(NC(=O)C1=CN(CCCCCF)C2=CC=CC=C12)C1=CC=CC=C1
InChI Key ZJCYQNSYQBCKOD-UHFFFAOYSA-N
Exact Mass 366.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s722.d3560
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3560
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
  • 1-(5-fluoropentyl)-N-(2-phenylpropan-2-yl)indole-3-carboxamide
    • 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 : 298.4222 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
    ZINC000299817373 ZINC
    117650397 PubChem
    J3.667.562D Nikkaji
    7BN4RS63UV FDA SRS
    CHEMBL5220222 ChEMBL
    SCHEMBL16173791 SureChEMBL
    PD017955 ProbesDrugs
    CB43152511 ChemicalBook
    The data in this table is sourced from UniChem at EBI.