Dataset

485-35-8.hmqc

485-35-8

Chemical Information

molecular Image
InChI InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2
SMILES O=C1C=CC=C2C3CNCC(C3)CN21
InChI Key ANJTVLIZGCUXLD-UHFFFAOYSA-N
Molecular Formula C11H14N2O
Exact Mass 190.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s68.d382
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D382
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • 7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : CD2Cl2

    acquisition nucleus : 1H , 15N

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003

    Temperature : 293 K

    irradiation frequency : 600.2 MHz , 60.817738 MHz

    magnetic field strength : 14.096654402599738 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : 7.69444540779813 , 250

    number of data points : [2048, 256] points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    MCULE-9751273485 Mcule
    MTBLC111178 Metabolights
    535960 eMolecules
    PD055304 ProbesDrugs
    22407 PubChem
    15219839 PubChem: Thomson Pharma
    485-35-8 ACToR
    15191-27-2 ACToR
    SCHEMBL472026 SureChEMBL
    LSM-22634 LINCS
    60025683 NMRShiftDB
    HMDB0242209 Human Metabolome Database
    J364.523A Nikkaji
    50107863 BindingDB
    DTXSID80274727 EPA CompTox Dashboard
    111178 ChEBI
    86311 BindingDB
    C10763 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.