Dataset

Ethyl cinnamate, 103-36-6.hmqc

Ethyl cinnamate, 103-36-6

Chemical Info

molecular Image
InChI InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
SMILES CCOC(=O)/C=C/C1=CC=CC=C1
InChI Key KBEBGUQPQBELIU-CMDGGOBGSA-N
Molecular Formula C11H12O2
Exact Mass 176.210 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s75.d439
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D439
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataPublished 2022-11-09 09:57:24
Related Molecule
  • ethyl (E)-3-phenylprop-2-enoate
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PABBO BB/19F-1H/D Z-GRD Z119470/0029

    Temperature : 300.1029 K

    irradiation frequency : 500.25 MHz , 125.787963 MHz

    magnetic field strength : 11.749169218428053 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : 10.1027198666864 , 229.741377113779

    number of data points : 3 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    637758 PubChem
    PD158441 ProbesDrugs
    C023P3M5JJ FDA SRS
    15219600 PubChem: Thomson Pharma
    4192-77-2 ACToR
    103-36-6 ACToR
    SCHEMBL112445 SureChEMBL
    478796 eMolecules
    107401 Brenda
    ZINC000012358720 ZINC
    140064 Brenda
    CB9226049 ChemicalBook
    10009219 NMRShiftDB
    10025085 NMRShiftDB
    C06359 KEGG Ligand
    CHEMBL318196 ChEMBL
    CB04796895 ChemicalBook
    HY-Y0121 MedChemExpress
    4895 ChEBI
    BIDMOQ CCDC
    J2.849E Nikkaji
    J45.977A Nikkaji
    The data in this table is sourced from UniChem at EBI.