Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VOAAEKKFGLPLLU-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-01
Related Molecule
  • (4-methoxyphenyl)boronic acid
    • Field Value
    Measurement Technique CHMO:0000595
    Measurement Variables
    Date : 2025-09-12

    Start time : 16:43:18 UTC

    Creator : Jana Barylko

    Label : CCP-3758

    ID : 387005

    Solvent : DMSO

    Temperature : 297.999198693872 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CB52130058 ChemicalBook
    CB8777034 ChemicalBook
    ZINC000169743152 ZINC
    SCHEMBL4673 SureChEMBL
    MCULE-4803207800 Mcule
    201262 PubChem
    15146873 PubChem: Thomson Pharma
    5720-07-0 ACToR
    PD148429 ProbesDrugs
    506383 eMolecules
    225226 Brenda
    DTXSID60205837 EPA CompTox Dashboard
    26133 BindingDB
    J54.864B Nikkaji
    ITIRAE CCDC
    CHEMBL21427 ChEMBL
    The data in this table is sourced from UniChem at EBI.