Dataset

SI_Outreach_4_2F_column_lime_05312024_300[3]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2F_column_lime_05312024_300 date: 2024-05-31T16:39:37.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/1 phc0: -85.78797 phc1: 11.33864 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: 298.1481 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 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 date: 2024-05-31T16:48:02.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/2 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 5130.66666666667 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.248832776731575 isComplex: false probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: cosy groupDelay: 67.9868011474609 temperature: 298.1501 spectrumSize: 4096,2048 baseFrequency: 299.962,299.962 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: cosygpppqf spectralWidth: 12.9953311069263,12.9919548192914 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0005130666666666685 frequencyOffset: 1799.7720000266781,1799.7720000266781 originFrequency: 299.963799772,299.963799772 pulseStrength90: 31250 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-05-31T16:50:06.000Z isFt: true name: SI_Outreach_4_2F_column_lime_05312024_300/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 3.996651143461575 isComplex: false probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: hsqc groupDelay: 67.9881591796875 temperature: 298.2873 spectrumSize: 1024,1024 baseFrequency: 299.962,75.425504892 fieldStrength: 7.045086051170646 numberOfScans: 1 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 15.9866045738463,220.212443275976 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0004170666666672241 frequencyOffset: 1409.8210000383915,7542.550489191058 originFrequency: 299.963409821,75.4330474424892 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
SMILES CCC
InChI Key ATUOYWHBWRKTHZ-UHFFFAOYSA-N
Exact Mass 44.100 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s636.d3301
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3301
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • propane
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.2873 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 1 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : [15.9866045738463, 220.212443275976]

    number of data points : 5 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    15218585 PubChem: Thomson Pharma
    68527-16-2 ACToR
    68476-49-3 ACToR
    68606-26-8 ACToR
    68475-58-1 ACToR
    68920-07-0 ACToR
    74-98-6 ACToR
    68476-40-4 ACToR
    6334 PubChem
    T75W9911L6 FDA SRS
    PD117486 ProbesDrugs
    495596 eMolecules
    CB2194886 ChemicalBook
    32879 Rhea
    HMDB0031630 Human Metabolome Database
    107585 Brenda
    21284 NMRShiftDB
    MCULE-7179517367 Mcule
    SCHEMBL1021 SureChEMBL
    TME PDBe
    32879 ChEBI
    CHEMBL135416 ChEMBL
    JAYDUI CCDC
    J1.530.844C Nikkaji
    J2.385J Nikkaji
    DTXSID5026386 EPA CompTox Dashboard
    7275 Brenda
    PROPANE clinicaltrials
    225697 Brenda
    PROPANE rxnorm
    CB4156796 ChemicalBook
    The data in this table is sourced from UniChem at EBI.