Dataset

Triplinone C[104]

This dataset contains NMR spectra obtained for the sample -Triplinone C date: 2023-06-09T06:28:51.000Z isFt: true name: Triplinone C/100 phc0: -103.4881 phc1: 26.75138 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: 0.308065822428959 isComplex: true probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: 1d groupDelay: 67.9858856201172 temperature: 297.9912 spectrumSize: 131072 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 8 pulseSequence: zg spectralWidth: 12.0145670747294 numberOfPoints: 40 relaxationTime: 30 acquisitionTime: 0.0027039999999999933 frequencyOffset: 2901.999999949112 originFrequency: 600.232902 pulseStrength90: 20833.333333333332 experimentNumber: 100 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-06-09T06:30:08.000Z isFt: true name: Triplinone C/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: 1.5018191344499876 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: cosy groupDelay: 67.9858856201172 temperature: 297.9986 spectrumSize: 2048,1024 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 16 pulseSequence: cosygpqf spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 9 relaxationTime: 2 acquisitionTime: 0.000554666666666665 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: 2023-06-09T09:01:52.000Z isFt: true name: Triplinone C/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: 0.5006068787538708 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hsqc groupDelay: 67.9858856201172 temperature: 298.0229 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: hsqcedetgpsisp2.4 spectralWidth: 12.0145650900929,199.553643664195 numberOfPoints: 25 relaxationTime: 5 acquisitionTime: 0.0016639999999999956 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: 2023-06-09T20:50:24.000Z isFt: true name: Triplinone C/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: 1.20145530755999 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hmbc groupDelay: 67.9858856201172 temperature: 297.9863 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: hmbcgpl2ndqf spectralWidth: 12.0145530755999,250.947551390514 numberOfPoints: 11 relaxationTime: 5 acquisitionTime: 0.0006933333333333312 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: 2023-06-10T20:39:03.000Z isFt: true name: Triplinone C/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: 1.20145530755999 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: noesy groupDelay: 67.9858856201172 temperature: 297.9998 spectrumSize: 4096,2048 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 24 pulseSequence: noesyph spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 11 relaxationTime: 3 acquisitionTime: 0.0006933333333333312 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/C19H24O4/c20-16(10-5-4-9-15-7-2-1-3-8-15)13-17(21)14-18-11-6-12-19(22)23-18/h1-4,6-9,12,16-18,20-21H,5,10-11,13-14H2/b9-4+/t16-,17+,18+/m0/s1
SMILES O=C1C=CC[C@H](C[C@H](O)C[C@@H](O)CC/C=C/C2=CC=CC=C2)O1
InChI Key WTQNXTLTZHFGOL-IJJSMBQGSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p71.s590.d3168
License URL
Source https://nmrxiv.org/D3168
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24T00:57:00.000000Z
Related Molecule
  • nfdi4chem-mol4802 (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 : 297.9998 K

    magnetic field strength : 14.097359000453913 Tesla

    number of scans : 24 scans

    nuclear magnetic resonance pulse sequence : noesyph

    Spectral Width : [12.0145530755999, 12.0030117181785]

    number of data points : 11 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    The data in this table is sourced from UniChem at EBI.