Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C10H11NO2/c12-10(13)7-11-5-8-3-1-2-4-9(8)6-11/h1-4H,5-7H2,(H,12,13)
SMILES OC(=O)CN1Cc2c(C1)cccc2
InChI Key HZUNEPIRTFDGOT-UHFFFAOYSA-N
Molecular Formula C10H11NO2
Exact Mass 177.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/HZUNEPIRTFDGOT-UHFFFAOYSA-N/CHMO0000604
Version
Author Elena Foitzik
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-11
Related Molecule
  • 2-(1,3-dihydroisoindol-2-yl)acetic acid
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : X25293-DMSO

    date : 20241007

    starting time : 16.23 h

    label : EF-1159

    id : 327521

    Solvent : DMSO

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    J1.557.095D Nikkaji
    DTXSID00359267 EPA CompTox Dashboard
    6957224 PubChem
    1423998 eMolecules
    ZINC000000559705 ZINC
    CHEMBL2299137 ChEMBL
    954465 PubChem
    SCHEMBL13088961 SureChEMBL
    MCULE-1613794324 Mcule
    The data in this table is sourced from UniChem at EBI.