Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H7FO/c1-6-4-7(5-10)2-3-8(6)9/h2-5H,1H3
SMILES O=Cc1ccc(c(c1)C)F
InChI Key NRFKZFFVTGGEQF-UHFFFAOYSA-N
Molecular Formula C8H7FO
Exact Mass 138.139 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NRFKZFFVTGGEQF-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/NRFKZFFVTGGEQF-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-28
Related Molecule
  • 4-fluoro-3-methylbenzaldehyde
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-3825

    date : 20250214

    starting time : 11.05 h

    label : CCP-3669

    id : 344562

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    516279 eMolecules
    SCHEMBL336067 SureChEMBL
    15686130 PubChem: Thomson Pharma
    135427-08-6 ACToR
    CB8334141 ChemicalBook
    J2.987.711D Nikkaji
    ZINC000000157240 ZINC
    DTXSID90370547 EPA CompTox Dashboard
    MCULE-7263102306 Mcule
    20040734 NMRShiftDB
    2734874 PubChem
    The data in this table is sourced from UniChem at EBI.