Dataset

Outreach_4_2_quinine_standard_05_31_2024[1]

This dataset contains NMR spectra obtained for the sample -Outreach_4_2_quinine_standard_05_31_2024 date: 2024-05-31T15:00:16.000Z isFt: false name: Outreach_4_2_quinine_standard_05_31_2024/1 phc0: 83.4302 phc1: 7.928652 type: NMR FID DECIM: 4170.66666666667 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1494 spectrumSize: 65536 baseFrequency: 299.962 digitalFilter: 67.9881591796875 fieldStrength: 7.045086051170646 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 1 relaxationTime: 1 acquisitionTime: 0 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
SMILES [C:1]12=[C:6]([N:5]=[CH:4][CH:3]=[C:2]1[CH:13]([CH:14]1[N:16]3[CH2:17][CH2:20][CH:21]([CH:19]([CH:23]=[CH2:24])[CH2:18]3)[CH2:22]1)[OH:15])[CH:7]=[CH:8][C:9]([O:11][CH3:12])=[CH:10]2
InChI Key LOUPRKONTZGTKE-UHFFFAOYSA-N
Molecular Formula C20H24N2O2
Exact Mass 324.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s645.d3327
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3327
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.1494 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 1 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:94416 chebi
    CHEMBL15088 chembl
    25528 surechembl
    29645229 surechembl
    1065 pubchem
    2342 gtopdb
    2510 gtopdb
    PD055477 probes_and_drugs
    QUINDE CCDC
    HMDB0242153 hmdb
    Molport-001-766-747 molport
    The data in this table is sourced from UniChem at EBI.