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/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
SMILES CC(c1ccc(cc1)N)C
InChI Key LRTFPLFDLJYEKT-UHFFFAOYSA-N
Molecular Formula C9H13N
Exact Mass 135.206 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LRTFPLFDLJYEKT-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/LRTFPLFDLJYEKT-UHFFFAOYSA-N/CHMO0001146
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-10-31
Related Molecule
  • 4-propan-2-ylaniline
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    7464 PubChem
    15016624 PubChem: Thomson Pharma
    SCHEMBL5955 SureChEMBL
    0D54T7V7XL FDA SRS
    99-88-7 ACToR
    PD008541 ProbesDrugs
    485432 eMolecules
    MCULE-2931681430 Mcule
    43405 ChEBI
    20055894 NMRShiftDB
    MTBLC43405 Metabolights
    HMDB0062481 Human Metabolome Database
    ISO PDBe
    DB02114 DrugBank
    J11.624F Nikkaji
    DTXSID20243932 EPA CompTox Dashboard
    ZINC000001683362 ZINC
    CB0466475 ChemicalBook
    The data in this table is sourced from UniChem at EBI.