Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C15H12F3NO4/c1-23-14-11(3-2-4-12(14)19(21)22)13(20)9-5-7-10(8-6-9)15(16,17)18/h2-8,13,20H,1H3
SMILES COc1c(cccc1N(=O)=O)C(c1ccc(cc1)C(F)(F)F)O
InChI Key PMXLWVWZQJVCJL-UHFFFAOYSA-N
Exact Mass 327.255 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PMXLWVWZQJVCJL-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/PMXLWVWZQJVCJL-UHFFFAOYSA-N/CHMO0000593
Version
Author Thorsten Bach
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-04-21
Related Molecule
  • nfdi4chem-mol3544 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-11-24

    Starting time : 05:00:56 UTC

    Creator : Philip Freund

    label : PFR-32

    id : 153970

    Solvent used for referencing : CDCl3

    temperature : 303.9987 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : Parameter file, TOPSPIN Version 3.2

    Version : Parameter file, TOPSPIN Version 3.2

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.