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/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
SMILES COc1ccc(cc1)B(O)O
InChI Key VOAAEKKFGLPLLU-UHFFFAOYSA-N
Exact Mass 151.956 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VOAAEKKFGLPLLU-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/VOAAEKKFGLPLLU-UHFFFAOYSA-N/CHMO0001146
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-01
Related Molecule
  • (4-methoxyphenyl)boronic acid
    • Field Value
    Measurement Technique CHMO:0001146
    Measurement Variables
    date : 2025-09-12

    starting time : 17:37:09 UTC

    creator : Jana Barylko

    label : CCP-3758

    id : 387005

    Solvent : DMSO

    temperature : 298.068215891091 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL21427 chembl
    4673 surechembl
    201262 pubchem
    PD148429 probes_and_drugs
    ITIRAE CCDC
    225226 brenda
    47470 bindingdb
    47491 bindingdb
    50002811 bindingdb
    50005818 bindingdb
    50005821 bindingdb
    50117278 bindingdb
    50479232 bindingdb
    50479244 bindingdb
    50509386 bindingdb
    50509403 bindingdb
    50509420 bindingdb
    50887425 bindingdb
    Molport-000-140-842 molport
    The data in this table is sourced from UniChem at EBI.