Dataset

PEtOx 70k.

Chemical Information

molecular Image
InChI InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
SMILES CCC1=NCCO1
InChI Key NYEZZYQZRQDLEH-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p68.s511.d2609
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D2609
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-14 10:54:04
Related Molecule
  • 2-ethyl-4,5-dihydro-1,3-oxazole
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP)

    Temperature : 310.1473 K

    irradiation frequency : 400.15 MHz , 400.15 MHz

    magnetic field strength : 9.398161044985478 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : ledbpgp2s

    Spectral Width : 20.5514009605548 , 20.6192273663652

    number of data points : 9 points

    relaxation time measurement : 5 seconds

    Data-Source Molecule ID Data-Source
    HMDB0245112 Human Metabolome Database
    ZINC000001722614 ZINC
    DTXSID9065075 EPA CompTox Dashboard
    J24.393K Nikkaji
    15194252 PubChem: Thomson Pharma
    10431-98-8 ACToR
    B8CD92T4P5 FDA SRS
    114730-76-6 ACToR
    481191 eMolecules
    CB6264718 ChemicalBook
    66412 PubChem
    SCHEMBL25266 SureChEMBL
    20051796 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.