Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
SMILES OC(c1ccc(cc1)F)C(=O)O
InChI Key RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Molecular Formula C8H7FO3
Exact Mass 170.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/RWCMOQXHIDWDDJ-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-19
Related Molecule
  • 2-(4-fluorophenyl)-2-hydroxyacetic acid
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : SG-CCP-3765

    date : 20240817

    starting time : 1.24 h

    label : CCP-3584

    id : 321770

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL2003248 chembl
    196919 surechembl
    98068 pubchem
    61080 brenda
    Molport-000-155-625 molport
    The data in this table is sourced from UniChem at EBI.