Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2-6,10H,1H3/b9-6+
SMILES COc1ccc(cc1)/C=N/O
InChI Key FXOSHPAYNZBSFO-RMKNXTFCSA-N
Exact Mass 151.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FXOSHPAYNZBSFO-RMKNXTFCSA-N/CHMO0000595.1
License URL
Source https://www.chemotion-repository.net/inchikey/FXOSHPAYNZBSFO-RMKNXTFCSA-N/CHMO0000595.1
Version
Author Robert Göstl
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-03
Related Molecule
  • (NE)-N-[(4-methoxyphenyl)methylidene]hydroxylamine
    • Field Value
    Measurement Technique CHMO:0000595
    Measurement Variables
    Date : 2024-09-27

    Start time : 11:11:48 UTC

    Creator : Simay Aydonat

    Label : ASI-186

    ID : 139856

    Solvent : DMSO

    Temperature : 290.8 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Name : Parameter file, TOPSPIN Version 2.1

    Version : Parameter file, TOPSPIN Version 2.1

    Data-Source Molecule ID Data-Source
    5371961 PubChem
    15970881 PubChem: Thomson Pharma
    SCHEMBL1566907 SureChEMBL
    3717-21-3 ACToR
    70015910 NMRShiftDB
    2857545 eMolecules
    ZINC000012341485 ZINC
    MCULE-7738464659 Mcule
    J124.206G Nikkaji
    J119.248E Nikkaji
    CHEMBL172979 ChEMBL
    The data in this table is sourced from UniChem at EBI.