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
    DB02365 drugbank
    PHN rcsb_pdb
    CHEMBL415879 chembl
    29354015 surechembl
    29367277 surechembl
    8312 surechembl
    1318 pubchem
    W4X6ZO7939 fdasrs
    12425 gtopdb
    PD002621 probes_and_drugs
    OPENAN CCDC
    107021 brenda
    107022 brenda
    118217 brenda
    129824 brenda
    15433 brenda
    178141 brenda
    20440 brenda
    239 brenda
    25947 brenda
    30295 brenda
    62 brenda
    6650 brenda
    66663 brenda
    69251 brenda
    94537 brenda
    HMDB0244053 hmdb
    Molport-000-884-337 molport
    50092158 bindingdb
    The data in this table is sourced from UniChem at EBI.