Dataset

Triplinone E.1d

This dataset contains NMR spectra obtained for the sample -Triplinone E date: 2023-09-15T06:26:27.000Z isFt: true name: Triplinone E/100 phc0: -91.39261 phc1: 25.69288 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: 0.4449839657307186 isComplex: true probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: 1d groupDelay: 67.9858856201172 temperature: 298.0043 spectrumSize: 131072 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 8 pulseSequence: zg spectralWidth: 12.0145670747294 numberOfPoints: 28 relaxationTime: 30 acquisitionTime: 0.0018719999999999954 frequencyOffset: 2901.999999949112 originFrequency: 600.232902 pulseStrength90: 20833.333333333332 experimentNumber: 100 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-09-15T06:27:43.000Z isFt: true name: Triplinone E/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: 2.0024255125999835 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: cosy groupDelay: 67.9858856201172 temperature: 297.997 spectrumSize: 2048,1024 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 16 pulseSequence: cosygpqf spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.00041599999999999873 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: 2023-09-15T09:00:52.000Z isFt: true name: Triplinone E/102 phc0: -174.0347,4.743947 phc1: -3.000001,-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: 1.5018206362616124 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hsqc groupDelay: 67.9858856201172 temperature: 298.0247 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hsqcedetgpsisp2.4 spectralWidth: 12.0145650900929,199.553643664195 numberOfPoints: 9 relaxationTime: 5 acquisitionTime: 0.0005546666666666652 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: 2023-09-16T02:42:51.000Z isFt: true name: Triplinone E/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: 1.5018191344499876 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hmbc groupDelay: 67.9858856201172 temperature: 298.001 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hmbcgpl2ndqf spectralWidth: 12.0145530755999,250.947551390514 numberOfPoints: 9 relaxationTime: 5 acquisitionTime: 0.000554666666666665 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: 2023-09-17T14:24:59.000Z isFt: true name: Triplinone E/104 phc0: 79.93373,90.47898 phc1: 39.05,-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: 0.8581823625428501 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: noesy groupDelay: 67.9858856201172 temperature: 297.9933 spectrumSize: 4096,2048 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: noesyph spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 15 relaxationTime: 3 acquisitionTime: 0.0009706666666666637 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/C23H28O4/c24-20(13-5-2-6-15-22-16-9-17-23(26)27-22)18-21(25)14-8-7-12-19-10-3-1-4-11-19/h1-7,9-12,15,17,20-22,24-25H,8,13-14,16,18H2/b5-2+,12-7+,15-6+/t20-,21-,22-/m0/s1
SMILES O=C1C=CC[C@H](/C=C/C=C/C[C@H](O)C[C@@H](O)CC/C=C/C2=CC=CC=C2)O1
InChI Key KRBARPNASAVMNP-UBKKNSJISA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p71.s594.d3184
License URL
Source https://nmrxiv.org/D3184
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 00:57:00
Related Molecule
  • nfdi4chem-mol1422 (Unknown Molecule)
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : MeOD

    acquisition nucleus : 1H

    NMR spectrum by dimensionality : 1

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

    Temperature : 298.0043 K

    magnetic field strength : 14.097359000453913 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg

    Spectral Width : 12.0145670747294

    number of data points : 28 points

    relaxation time measurement : 30 seconds

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