Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3
SMILES O=Cc1c(OC)cccc1OC
InChI Key WXSGQHKHUYTJNB-UHFFFAOYSA-N
Exact Mass 166.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WXSGQHKHUYTJNB-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/WXSGQHKHUYTJNB-UHFFFAOYSA-N/CHMO0000595
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-20
Related Molecule
  • 2,6-dimethoxybenzaldehyde
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : FAS-3392-97-0

    Date : 20240523

    Start time : 10.16 h

    Label : FAS-124

    ID : 117349

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    96404 PubChem
    20033050 NMRShiftDB
    MCULE-7095858705 Mcule
    LIZLAJ CCDC
    DTXSID80187545 EPA CompTox Dashboard
    ZINC000000159701 ZINC
    J185.772J Nikkaji
    54P7CG8V99 FDA SRS
    CB2134121 ChemicalBook
    128273 Brenda
    495370 eMolecules
    3392-97-0 ACToR
    SCHEMBL170690 SureChEMBL
    15934939 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.