Dataset

1047626-52-7.hmqc

1047626-52-7

Chemical Information

molecular Image
InChI InChI=1S/C13H19NOS/c1-11(2)9-4-5-12(3,8-9)13(11,15)10-14-6-7-16-10/h6-7,9,15H,4-5,8H2,1-3H3
SMILES CC12CCC(C1)C(C)(C)C2(O)C1=NC=CS1
InChI Key CENJQGOZXURFGD-UHFFFAOYSA-N
Molecular Formula C13H19NOS
Exact Mass 237.360 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s65.d337
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D337
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • 1,3,3-trimethyl-2-(1,3-thiazol-2-yl)bicyclo[2.2.1]heptan-2-ol
    • 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

    irradiation frequency : 500.13 MHz , 125.757789 MHz

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : 8.99042977684124 , 200.025123157018

    number of data points : [2048, 512] points

    relaxation time measurement : 2.1 seconds

    Data-Source Molecule ID Data-Source
    135039293 PubChem
    The data in this table is sourced from UniChem at EBI.