Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
SMILES CCOC(=O)c1ccccc1C
InChI Key SOUAXOGPALPTTC-UHFFFAOYSA-N
Molecular Formula C10H12O2
Exact Mass 164.201 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • ethyl 2-methylbenzoate
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    title : GH_87-24-1_CDCl3_full

    date : 20240620

    starting time : 3.49 h

    label : GEH-24

    id : 118076

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : hsqcedetgpsp.3

    number of scans : 2 scans

    instrument : AVIII300

    Data-Source Molecule ID Data-Source
    87-24-1 ACToR
    SCHEMBL1569293 SureChEMBL
    87223903 PubChem: Thomson Pharma
    66598 PubChem
    492155 eMolecules
    20200064 NMRShiftDB
    384Q41M534 FDA SRS
    MCULE-7559082034 Mcule
    CHEMBL1882976 ChEMBL
    ZINC000000391964 ZINC
    DTXSID4040711 EPA CompTox Dashboard
    J47.822I Nikkaji
    CB4293190 ChemicalBook
    The data in this table is sourced from UniChem at EBI.