Dataset

SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL[4]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL date: 2024-06-01T10:11:35.000Z isFt: true name: SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL/1 phc0: -25.94184 phc1: 39.19379 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 6.664892628175033 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1498 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 128 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 4 relaxationTime: 1 acquisitionTime: 0.00015000000000013142 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2024-06-01T10:23:37.000Z isFt: true name: SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL/2 phc0: 0 phc1: 0 type: NMR Spectrum DECIM: 672 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 21 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: null isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 76 temperature: 298.1514 spectrumSize: 131072 baseFrequency: 125.757788526 fieldStrength: 11.743848641495527 numberOfScans: 128 pulseSequence: udeft spectralWidth: 236.636865340793 numberOfPoints: 1 relaxationTime: 4 acquisitionTime: 0 frequencyOffset: 12575.779000002285 originFrequency: 125.770364305 pulseStrength90: 23584.90566037736 experimentNumber: 2 linearPredictionBin: 262144 lpNumberOfCoefficients: 4096 windowMultiplicationMode: 1 date: 2024-06-01T10:32:18.000Z isFt: true name: SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL/3 phc0: -159.3368,3.253899 phc1: -12.14621,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 21 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hsqc groupDelay: 76 temperature: 298.151 spectrumSize: 2048,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.983576218522,164.962602395549 numberOfPoints: 1 relaxationTime: 1.5 acquisitionTime: 0 frequencyOffset: 2350.610999997116,9431.835000000887 originFrequency: 500.132350611,125.767220361 pulseStrength90: 19607.843137254902 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2024-06-01T10:43:42.000Z isFt: true name: SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL/4 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: hmbc groupDelay: 67.985595703125 temperature: 298.1503 spectrumSize: 4096,2048 baseFrequency: 500.13,125.757788526 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: hmbcetgpl3nd spectralWidth: 12.9835658317182,239.487911911164 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2750.714999990578,12575.779000002285 originFrequency: 500.132750715,125.770364305 pulseStrength90: 19607.843137254902 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2024-06-01T10:53:57.000Z isFt: true name: SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL/5 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 3080 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: cosy groupDelay: 67.985595703125 temperature: 298.1487 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: cosygpppqf spectralWidth: 12.9835593399742,12.9835593399742 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 3000.779999979386,3000.779999979386 originFrequency: 500.13300078,500.13300078 pulseStrength90: 19607.843137254902 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2024-06-01T11:05:38.000Z isFt: true name: SI_Outreach_4_2F_B_2nd_column_lime_05312024_FULL/6 phc0: -44.21659,267.9648 phc1: 30.88338,-180 type: NMR Spectrum DECIM: 4000 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.7.0 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: null isComplex: false probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: noesy groupDelay: 67.9842834472656 temperature: 298.1494 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 2 pulseSequence: noesygpphpp spectralWidth: 9.99735368826195,9.99735368826195 numberOfPoints: 1 relaxationTime: 2 acquisitionTime: 0 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 19607.843137254902 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
SMILES CC(C)=CCC/C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2
InChI Key DBMJZOMNXBSRED-OQLLNIDSSA-N
Exact Mass 338.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s649.d3339
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3339
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1503 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [12.9835658317182, 239.487911911164]

    number of data points : 1 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:70476 chebi
    LMPK12160611 lipidmaps
    HJJ rcsb_pdb
    CHEMBL1078442 chembl
    29556462 surechembl
    569529 surechembl
    5471349 pubchem
    JMU611YFRB fdasrs
    PD060933 probes_and_drugs
    TUSQOQ CCDC
    24460 brenda
    50199400 bindingdb
    50199402 bindingdb
    50199446 bindingdb
    50559020 bindingdb
    50789690 bindingdb
    51020857 bindingdb
    51020864 bindingdb
    51020930 bindingdb
    51020946 bindingdb
    51020951 bindingdb
    51020953 bindingdb
    Molport-000-881-227 molport
    The data in this table is sourced from UniChem at EBI.