Dataset

MS_87_700MHz[15]

Chemical Information

molecular Image
InChI InChI=1S/C25H24FNO/c1-18-13-14-22(20-10-4-3-9-19(18)20)25(28)23-17-27(16-8-2-7-15-26)24-12-6-5-11-21(23)24/h3-6,9-14,17H,2,7-8,15-16H2,1H3
SMILES CC1=CC=C(C(=O)C2=CN(CCCCCF)C3=CC=CC=C23)C2=C1C=CC=C2
InChI Key IGBHZHCGWLHBAE-UHFFFAOYSA-N
Exact Mass 373.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s717.d3535
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3535
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)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z124265_0001 (CP TCI 700S3 H-C/N-D-05 Z LT)

    Temperature : 297.9895 K

    magnetic field strength : 16.45095069936181 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbcgpndqf

    Spectral Width : [13.1219252524988, 220.046234922184]

    number of data points : 1 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    16201690 surechembl
    29361515 surechembl
    66570720 pubchem
    P4KP9PRG29 fdasrs
    PD020026 probes_and_drugs
    HMDB0242280 hmdb
    The data in this table is sourced from UniChem at EBI.