Dataset

16485-10-2.hmqc

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 2022-10-28 13:30:58
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

    irradiation frequency : 500.13 MHz , 125.757789 MHz

    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
    CHEMBL1371937 ChEMBL
    CB3274109 ChemicalBook
    HMDB0304820 Human Metabolome Database
    PANTHENOL DailyMed
    DTXSID3044598 EPA CompTox Dashboard
    MCULE-2403906933 Mcule
    J321.113D Nikkaji
    40129051 NMRShiftDB
    PANTHENOL clinicaltrials
    PANTHENOL rxnorm
    ILOPAN clinicaltrials
    DEXPANTHENOL clinicaltrials
    WV9CM0O67Z FDA SRS
    HY-B1024 MedChemExpress
    SCHEMBL15567 SureChEMBL
    panthenol DailyMed
    4678 PubChem
    DB11204 DrugBank
    PD000345 ProbesDrugs
    LSM-6472 LINCS
    14748785 PubChem: Thomson Pharma
    1113-70-8 ACToR
    16485-10-2 ACToR
    81-13-0 ACToR
    495606 eMolecules
    The data in this table is sourced from UniChem at EBI.