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/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
SMILES O=C1C(=O)Nc2c1cccc2
InChI Key JXDYKVIHCLTXOP-UHFFFAOYSA-N
Molecular Formula C8H5NO2
Exact Mass 147.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JXDYKVIHCLTXOP-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/JXDYKVIHCLTXOP-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 1H-indole-2,3-dione
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J608.794I Nikkaji
    227241 Brenda
    11022 BindingDB
    HY-Y0265 MedChemExpress
    DTXSID3038694 EPA CompTox Dashboard
    ZINC000002047514 ZINC
    J4.342G Nikkaji
    ISATIN CCDC
    DB02095 DrugBank
    C11129 KEGG Ligand
    CHEMBL326294 ChEMBL
    27539 ChEBI
    ISN PDBe
    15165149 PubChem: Thomson Pharma
    PD008558 ProbesDrugs
    SCHEMBL34016 SureChEMBL
    91-56-5 ACToR
    5815-00-9 ACToR
    82X95S7M06 FDA SRS
    479001 eMolecules
    10006008 NMRShiftDB
    7054 PubChem
    MCULE-2273580482 Mcule
    CB2447182 ChemicalBook
    HMDB0061933 Human Metabolome Database
    27539 Rhea
    135332 Brenda
    163986 Brenda
    805 Brenda
    MTBLC27539 Metabolights
    The data in this table is sourced from UniChem at EBI.