Dataset

16485-10-2[hmqc.dx]

16485-10-2

Chemical Information

molecular Image
InChI InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
SMILES CC(C)(CO)C(O)C(=O)NCCCO
InChI Key SNPLKNRPJHDVJA-UHFFFAOYSA-N
Molecular Formula C9H19NO4
Exact Mass 205.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s60.d281
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D281
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
    • 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 : [9.99735451944193, 200.026123187631]

    number of data points : [2048, 256] points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB11204 drugbank
    CHEMBL1371937 chembl
    15567 surechembl
    4678 pubchem
    WV9CM0O67Z fdasrs
    PD000345 probes_and_drugs
    HMDB0304820 hmdb
    Molport-003-666-718 molport
    The data in this table is sourced from UniChem at EBI.