Dataset

SI_Outreach_4_2_quinine_standard_05_31_2024.1d

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2_quinine_standard_05_31_2024 date: 2024-05-31T15:00:16.000Z isFt: true name: SI_Outreach_4_2_quinine_standard_05_31_2024/1 phc0: -80.43522 phc1: 18.88494 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 3.996645947846275 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 fieldStrength: 7.045086051170646 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s622.d3281
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3281
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02 19:43:39
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 : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    1065 PubChem
    PD055477 ProbesDrugs
    LSM-5109 LINCS
    14894998 PubChem: Thomson Pharma
    130-95-0 ACToR
    SCHEMBL25528 SureChEMBL
    56-54-2 ACToR
    929944 eMolecules
    30157344 eMolecules
    MTBLC94416 Metabolights
    10016314 NMRShiftDB
    MCULE-1532027186 Mcule
    CHEMBL15088 ChEMBL
    QUINDE CCDC
    50017704 BindingDB
    HMDB0242153 Human Metabolome Database
    J1.056.302J Nikkaji
    94416 ChEBI
    The data in this table is sourced from UniChem at EBI.