Dataset

MS-389[99]

Chemical Information

molecular Image
InChI InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2
SMILES O=C(C1=CC=CC=C1I)C1=CN(CCCCCF)C2=CC=CC=C12
InChI Key LFFIIZFINPPEMC-UHFFFAOYSA-N
Exact Mass 435.300 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p84.s725.d3577
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3577
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]-(2-iodophenyl)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 : Z116098_0888 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 298.4331 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
    SCHEMBL16755254 SureChEMBL
    ZINC000001550857 ZINC
    HMDB0248268 Human Metabolome Database
    6RK7KN7L1O FDA SRS
    J2.929.919F Nikkaji
    DTXSID30187156 EPA CompTox Dashboard
    14856801 PubChem: Thomson Pharma
    36009223 eMolecules
    9889172 PubChem
    PD018496 ProbesDrugs
    138017 ChEBI
    The data in this table is sourced from UniChem at EBI.