Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3
SMILES CN(CCN(C)C)C
InChI Key KWYHDKDOAIKMQN-UHFFFAOYSA-N
Molecular Formula C6H16N2
Exact Mass 116.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KWYHDKDOAIKMQN-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/KWYHDKDOAIKMQN-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-04-15
Related Molecule
  • N,N,N',N'-tetramethylethane-1,2-diamine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-1004

    date : 20240410

    starting time : 2.07 h

    label : CCP-965

    id : 138201

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    32850 ChEBI
    J34.745K Nikkaji
    9U3 PDBe
    TAMWOX CCDC
    HMDB0258800 Human Metabolome Database
    CHEMBL3181913 ChEMBL
    DTXSID5026122 EPA CompTox Dashboard
    14891455 PubChem: Thomson Pharma
    8037 PubChem
    K90JUB7941 FDA SRS
    110-18-9 ACToR
    505761 eMolecules
    19051 Brenda
    ZINC000019230126 ZINC
    83257 Brenda
    MCULE-1720617857 Mcule
    SCHEMBL15334 SureChEMBL
    10016946 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.