Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C15H16N2/c1-16-13-10-6-7-11-14(13)17(2)15(16)12-8-4-3-5-9-12/h3-11,15H,1-2H3
SMILES CN1C(c2ccccc2)N(c2c1cccc2)C
InChI Key VDFIVJSRRJXMAU-UHFFFAOYSA-N
Molecular Formula C15H16N2
Exact Mass 224.301 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VDFIVJSRRJXMAU-UHFFFAOYSA-N/CHMO0000604.1
License URL
Source https://www.chemotion-repository.net/inchikey/VDFIVJSRRJXMAU-UHFFFAOYSA-N/CHMO0000604.1
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-17
Related Molecule
  • 1,3-dimethyl-2-phenyl-2H-benzimidazole
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : FAS-R28A-Volla.

    date : 20240502

    starting time : 23.21 h

    label : FAS-85

    id : 116407

    Solvent : DMSO

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    199049 PubChem
    15960658 PubChem: Thomson Pharma
    3652-92-4 ACToR
    SCHEMBL993337 SureChEMBL
    CB72154218 ChemicalBook
    MCULE-8940618569 Mcule
    J69.240I Nikkaji
    ZINC000000225668 ZINC
    DTXSID90190025 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.