Dataset

6NSN054[11]

6NSN054

Chemical Information

molecular Image
InChI InChI=1S/C15H17NO5S/c1-9-12(17)13(18)14(19)15(20-9)21-11-4-2-10(3-5-11)6-7-16-8-22/h2-7,9,12-15,17-19H,1H3
SMILES CC1OC(OC2=CC=C(C=CN=C=S)C=C2)C(O)C(O)C1O
InChI Key SPOBXRRALUNUHR-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p5.s38.d84
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D84
Version
Author Dose B, Niehs SP, Scherlach K, Shahda S, Flórez LV, Kaltenpoth M, Hertweck C.
Maintainer
Language english
MetadataPublished 2022-10-27T15:09:20.000000Z
Related Molecule
  • nfdi4chem-mol6601 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm CPTCI 1H-13C/15N/D Z-GRD Z75812/0049

    Temperature : 300 K

    magnetic field strength : 14.095295271290505 Tesla

    number of scans : 1078 scans

    nuclear magnetic resonance pulse sequence : udeft

    Spectral Width : 240.019593053924

    number of data points : 12 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.