Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3
SMILES CO[I]1OC(=O)c2c1cccc2
InChI Key LUERUKOXOOMVNM-UHFFFAOYSA-N
Molecular Formula C8H7IO3
Exact Mass 278.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000604
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 1-methoxy-1lambda3,2-benziodoxol-3-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : Jan19-2024

    date : 20240121

    starting time : 3.46 h

    label : KT-667

    id : 291534

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hsqcedetgpsisp2.3

    number of scans : 4 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    MXBIOX CCDC
    J2.478.627G Nikkaji
    36096094 eMolecules
    13741469 PubChem
    SCHEMBL12211388 SureChEMBL
    The data in this table is sourced from UniChem at EBI.