Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
SMILES Cc1ccc2c(n1)c1nc(C)ccc1cc2
InChI Key IYRGXJIJGHOCFS-UHFFFAOYSA-N
Molecular Formula C14H12N2
Exact Mass 208.258 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IYRGXJIJGHOCFS-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/IYRGXJIJGHOCFS-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-29
Related Molecule
  • 2,9-dimethyl-1,10-phenanthroline
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : CCP-1636

    date : 20240123

    starting time : 23.01 h

    label : CCP-1548

    id : 138786

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL375781 ChEMBL
    HMDB0255520 Human Metabolome Database
    QQQACY CCDC
    J5.993E Nikkaji
    91222 ChEBI
    DTXSID5060065 EPA CompTox Dashboard
    64740 BindingDB
    ZINC000000119332 ZINC
    16736 Brenda
    CB2293909 ChemicalBook
    65237 PubChem
    PD011780 ProbesDrugs
    8E7D2SH3BV FDA SRS
    LSM-19991 LINCS
    SCHEMBL124563 SureChEMBL
    303136-82-5 ACToR
    484-11-7 ACToR
    15195686 PubChem: Thomson Pharma
    592480 eMolecules
    43051 Brenda
    CB0429520 ChemicalBook
    98136 Brenda
    4845 Brenda
    MCULE-3651567163 Mcule
    The data in this table is sourced from UniChem at EBI.