Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

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/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/NRSCPTLHWVWLLH-UHFFFAOYSA-N/CHMO0000604
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 heteronuclear single quantum coherence
    Measurement Variables
    title : SG-CCP-3766

    date : 20240816

    starting time : 19.56 h

    label : CCP-3585

    id : 321771

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL274877 ChEMBL
    CB4739452 ChemicalBook
    DTXSID00181580 EPA CompTox Dashboard
    50016613 BindingDB
    J47.330H Nikkaji
    YELRIT CCDC
    ZINC000000051120 ZINC
    14867710 PubChem: Thomson Pharma
    68552 ChEBI
    27115-50-0 ACToR
    SCHEMBL1285723 SureChEMBL
    97479 PubChem
    440259 eMolecules
    MTBLC68552 Metabolights
    HMDB0013292 Human Metabolome Database
    75694 Brenda
    MCULE-8012658303 Mcule
    9QOX0DSK6F FDA SRS
    20143927 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.