Dataset

MS_87_700MHz.1d

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s717.d3536
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3536
Version
Author Eva‐Maria Hubner, Martin G. Schmid, Verina Manojlovic, Daniela Gattringer, Eva‐Maria Pferschy‐Wenzig, Olaf Kunert
Maintainer
Language english
MetadataPublished 2025-01-09 07:49:00
Related Molecule
  • [1-(5-fluoropentyl)indol-3-yl]-(4-methylnaphthalen-1-yl)methanone
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

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

    Temperature : 297.9967 K

    magnetic field strength : 16.447446348847553 Tesla

    number of scans : 2048 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 241.925832144469

    number of data points : 1 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    PD020026 ProbesDrugs
    66570720 PubChem
    SCHEMBL16201690 SureChEMBL
    J3.085.476D Nikkaji
    HMDB0242280 Human Metabolome Database
    P4KP9PRG29 FDA SRS
    DTXSID20159387 EPA CompTox Dashboard
    ZINC000077031500 ZINC
    The data in this table is sourced from UniChem at EBI.