Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
SMILES O=C(c1ccc(cc1)C)NCC(=O)O
InChI Key NRSCPTLHWVWLLH-UHFFFAOYSA-N
Molecular Formula C10H11NO3
Exact Mass 193.199 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NRSCPTLHWVWLLH-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/NRSCPTLHWVWLLH-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-19
Related Molecule
  • 2-[(4-methylbenzoyl)amino]acetic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SG-CCP-3766

    date : 20240815

    starting time : 18.11 h

    label : CCP-3585

    id : 321771

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:68552 chebi
    CHEMBL274877 chembl
    1285723 surechembl
    97479 pubchem
    9QOX0DSK6F fdasrs
    YELRIT CCDC
    75694 brenda
    HMDB0013292 hmdb
    Molport-000-183-526 molport
    50016613 bindingdb
    The data in this table is sourced from UniChem at EBI.