Dataset

Triplinone F.hsqc

This dataset contains NMR spectra obtained for the sample -Triplinone F date: 2023-10-13T05:54:28.000Z isFt: true name: Triplinone F/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: DMSO dimension: 1 increment: 0.24029134149458803 isComplex: true probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: 1d groupDelay: 67.9858856201172 temperature: 298.0152 spectrumSize: 131072 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 8 pulseSequence: zg spectralWidth: 12.0145670747294 numberOfPoints: 51 relaxationTime: 30 acquisitionTime: 0.0034666666666666583 frequencyOffset: 2901.999999949112 originFrequency: 600.232902 pulseStrength90: 20833.333333333332 experimentNumber: 100 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-10-13T05:55:45.000Z isFt: true name: Triplinone F/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: DMSO 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: 298.002 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: 2023-10-13T08:28:52.000Z isFt: true name: Triplinone F/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: DMSO 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: 298.0451 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: 2023-10-14T02:10:51.000Z isFt: true name: Triplinone F/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: DMSO 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: 297.9833 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 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: 2023-10-15T13:53:00.000Z isFt: true name: Triplinone F/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: DMSO dimension: 2 increment: 1.5018191344499876 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: noesy groupDelay: 67.9858856201172 temperature: 298.0004 spectrumSize: 4096,2048 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 32 pulseSequence: noesyph spectralWidth: 12.0145530755999,12.0030117181785 numberOfPoints: 9 relaxationTime: 3 acquisitionTime: 0.000554666666666665 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/C23H30O5/c24-19(11-5-4-10-18-8-2-1-3-9-18)16-20(25)12-6-13-21(26)17-22-14-7-15-23(27)28-22/h1-4,6-10,13,15,19-22,24-26H,5,11-12,14,16-17H2/b10-4+,13-6+/t19-,20-,21?,22+/m0/s1
SMILES O=C1C=CC[C@H](CC(O)/C=C/C[C@H](O)C[C@@H](O)CC/C=C/C2=CC=CC=C2)O1
InChI Key HAWZSMCQZFREJU-MIPAYREBSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p71.s589.d3161
License URL
Source https://nmrxiv.org/D3161
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 00:57:00
Related Molecule
  • nfdi4chem-mol7693 (Unknown Molecule)
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.0451 K

    irradiation frequency : 600.23 MHz , 150.927953546 MHz

    magnetic field strength : 14.097359000453913 Tesla

    number of scans : 48 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.4

    Spectral Width : 12.0145650900929 , 199.553643664195

    number of data points : 9 points

    relaxation time measurement : 5 seconds

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