Dataset

y-Conicein.hsqc

Chemical Information

molecular Image
InChI InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
SMILES CCCC1=NCCCC1
InChI Key PQSOVRNZJIENNW-UHFFFAOYSA-N
Molecular Formula C8H15N
Exact Mass 125.210 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p35.s227.d1311
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1311
Version
Author Martin Puidokait, Joachim Graefe, Anne Sehl, Katrin Steinke, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-21 15:19:13
Related Molecule
  • 6-propyl-2,3,4,5-tetrahydropyridine
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 298.1 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcetgp

    Spectral Width : [4.59612966058152, 89.9826454071275]

    number of data points : 1 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    219381 Brenda
    ZINC000030727080 ZINC
    15264789 PubChem: Thomson Pharma
    442632 PubChem
    SCHEMBL1760704 SureChEMBL
    1604-01-9 ACToR
    PHK73QLK4Z FDA SRS
    J7.527B Nikkaji
    10561 ChEBI
    60000001 NMRShiftDB
    DTXSID00166872 EPA CompTox Dashboard
    C10138 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.