Dataset

94-26-8[hmqc.dx]

94-26-8

Chemical Information

molecular Image
InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
SMILES CCCCOC(=O)C1=CC=C(O)C=C1
InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N
Molecular Formula C11H14O3
Exact Mass 194.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p1.s2.d10
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D10
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-27T12:43:59.000000Z
Related Molecule
  • butyl 4-hydroxybenzoate
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003

    Temperature : 298 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : [9.83991648062129, 200.025123157018]

    number of data points : [2048, 512] points

    relaxation time measurement : 2.5 seconds

    Data-Source Molecule ID Data-Source
    DB14084 drugbank
    CHEBI:88542 chebi
    27K rcsb_pdb
    CHEMBL459008 chembl
    3647 surechembl
    7184 pubchem
    3QPI1U3FV8 fdasrs
    PD000233 probes_and_drugs
    UDOMIL CCDC
    198506 brenda
    54720 brenda
    9994 brenda
    HMDB0032575 hmdb
    127977 bindingdb
    50989590 bindingdb
    51260592 bindingdb
    51445446 bindingdb
    Molport-002-461-924 molport
    The data in this table is sourced from UniChem at EBI.