Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
SMILES c1ccc2c(n1)c1ncccc1cc2
InChI Key DGEZNRSVGBDHLK-UHFFFAOYSA-N
Molecular Formula C12H8N2
Exact Mass 180.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DGEZNRSVGBDHLK-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/DGEZNRSVGBDHLK-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-29
Related Molecule
  • 1,10-phenanthroline
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-953

    Date : 20240124

    Start time : 11.02 h

    Label : CCP-917

    ID : 138153

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL8312 SureChEMBL
    14772738 PubChem: Thomson Pharma
    66-71-7 ACToR
    W4X6ZO7939 FDA SRS
    PD002621 ProbesDrugs
    1318 PubChem
    LSM-18864 LINCS
    480572 eMolecules
    69251 Brenda
    94537 Brenda
    239 Brenda
    15433 Brenda
    CB4283203 ChemicalBook
    25947 Brenda
    6650 Brenda
    66663 Brenda
    MCULE-2911225521 Mcule
    44975 ChEBI
    20127648 NMRShiftDB
    OPENAN CCDC
    HMDB0244053 Human Metabolome Database
    J4.844E Nikkaji
    ZINC000000164363 ZINC
    DTXSID1025857 EPA CompTox Dashboard
    62 Brenda
    HY-W004544 MedChemExpress
    O-PHENANTHROLINE rxnorm
    118217 Brenda
    50092158 BindingDB
    DB02365 DrugBank
    C00604 KEGG Ligand
    PHN PDBe
    CHEMBL415879 ChEMBL
    The data in this table is sourced from UniChem at EBI.