Dataset

Triplinone G.noesy

This dataset contains NMR spectra obtained for the sample -Triplinone G date: 2023-11-03T05:40:29.000Z isFt: true name: Triplinone G/100 phc0: -86.81973 phc1: 25.04288 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.41429541636997935 isComplex: true probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: 1d groupDelay: 67.9858856201172 temperature: 298.0048 spectrumSize: 131072 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 8 pulseSequence: zg spectralWidth: 12.0145670747294 numberOfPoints: 30 relaxationTime: 30 acquisitionTime: 0.002010666666666662 frequencyOffset: 2901.999999949112 originFrequency: 600.232902 pulseStrength90: 20833.333333333332 experimentNumber: 100 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-11-03T05:41:45.000Z isFt: true name: Triplinone G/101 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 1.7163647250857001 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: cosy groupDelay: 67.9858856201172 temperature: 298.0041 spectrumSize: 2048,1024 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 16 pulseSequence: cosygpqf spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00048533333333333187 frequencyOffset: 3601.379999963683,3601.379999963683 originFrequency: 600.23360138,600.23360138 pulseStrength90: 20833.333333333332 experimentNumber: 101 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2023-11-03T08:14:52.000Z isFt: true name: Triplinone G/102 phc0: -169.0244,2.642357 phc1: 14.01195,-8.9 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.8009710060061933 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hsqc groupDelay: 67.9858856201172 temperature: 298.0211 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hsqcedetgpsisp2.4 spectralWidth: 12.0145650900929,199.553643664195 numberOfPoints: 16 relaxationTime: 5 acquisitionTime: 0.001039999999999997 frequencyOffset: 3001.1499999318403,11319.597000010617 originFrequency: 600.23300115,150.939273143 pulseStrength90: 18248.17518248175 experimentNumber: 102 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,60 windowMultiplicationMode: 4,4 date: 2023-11-04T01:56:52.000Z isFt: true name: Triplinone G/103 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.3349503417333224 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hmbc groupDelay: 67.9858856201172 temperature: 297.9858 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hmbcgpl2ndqf spectralWidth: 12.0145530755999,250.947551390514 numberOfPoints: 10 relaxationTime: 5 acquisitionTime: 0.000623999999999998 frequencyOffset: 3601.379999963683,15092.795355002409 originFrequency: 600.23360138,150.943046341355 pulseStrength90: 20833.333333333332 experimentNumber: 103 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2023-11-05T13:39:01.000Z isFt: true name: Triplinone G/104 phc0: -82.54556,-88.19767 phc1: 18.25735,-181.25 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 1.0922320977818092 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: noesy groupDelay: 67.9858856201172 temperature: 297.9898 spectrumSize: 4096,2048 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: noesyph spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 12 relaxationTime: 3 acquisitionTime: 0.0007626666666666643 frequencyOffset: 3601.379999963683,3601.379999963683 originFrequency: 600.23360138,600.23360138 pulseStrength90: 20491.803278688527 experimentNumber: 104 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C22H28O5/c1-17(23)26-20(16-22(2)14-8-13-21(25)27-22)15-19(24)12-7-6-11-18-9-4-3-5-10-18/h3-6,8-11,13,19-20,24H,7,12,14-16H2,1-2H3/b11-6+/t19-,20+,22+/m0/s1
SMILES CC(=O)O[C@H](C[C@@H](O)CC/C=C/C1=CC=CC=C1)C[C@@]1(C)CC=CC(=O)O1
InChI Key FQYUCTPDUNUCNT-COWNKCNBSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p71.s587.d3153
License URL
Source https://nmrxiv.org/D3153
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 00:57:00
Related Molecule
  • nfdi4chem-mol3401 (Unknown Molecule)
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ)

    Temperature : 297.9898 K

    irradiation frequency : 600.23 MHz , 600.23 MHz

    magnetic field strength : 14.097359000453913 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : noesyph

    Spectral Width : 12.0145530755999 , 12.0030117181785

    number of data points : 12 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.