Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
SMILES Fc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
InChI Key PCZRVRIBJPHEBB-UHFFFAOYSA-N
Exact Mass 235.254 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PCZRVRIBJPHEBB-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/PCZRVRIBJPHEBB-UHFFFAOYSA-N/CHMO0000593
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-20
Related Molecule
  • tert-butyl 5-fluoroindole-1-carboxylate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2026-02-11

    Starting time : 20:12:12 UTC

    Creator : Po-Chung Chien

    label : PCC-1069

    id : 153914

    Solvent used for referencing : CDCl3

    temperature : 295.9181 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : Parameter file, TOPSPIN Version 3.0

    Version : Parameter file, TOPSPIN Version 3.0

    Data-Source Molecule ID Data-Source
    819797 surechembl
    14710389 pubchem
    Molport-000-139-777 molport
    The data in this table is sourced from UniChem at EBI.