Dataset

139557-96-3.hmqc

139557-96-3

Chemical Information

molecular Image
InChI InChI=1S/C8H9IO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4,10H,5H2,1H3
SMILES COC1=CC(CO)=C(I)C=C1
InChI Key AYLPYLQTOJCHSH-UHFFFAOYSA-N
Molecular Formula C8H9IO2
Exact Mass 264.060 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p1.s1.d3
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-27 12:43:59
Related Molecule
  • (2-iodo-5-methoxyphenyl)methanol
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm Multinuclear inverse Z-grad Z8255/0040

    Temperature : 298 K

    irradiation frequency : 300.13 MHz , 75.467749 MHz

    magnetic field strength : 7.049031799154046 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : 7.49072374409565 , 124.994591578061

    number of data points : [1024, 128] points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    40132832 NMRShiftDB
    J1.820.001E Nikkaji
    16145660 PubChem: Thomson Pharma
    SCHEMBL8824014 SureChEMBL
    11076301 PubChem
    The data in this table is sourced from UniChem at EBI.