Dataset

Triplinone D[101]

This dataset contains NMR spectra obtained for the sample -Triplinone D date: 2023-07-14T06:28:03.000Z isFt: true name: Triplinone D/100 phc0: -111.5329 phc1: 35.50138 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: 0.21078187850402458 isComplex: true probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: 1d groupDelay: 67.9858856201172 temperature: 297.9895 spectrumSize: 131072 baseFrequency: 600.23 fieldStrength: 14.097359000453913 numberOfScans: 8 pulseSequence: zg spectralWidth: 12.0145670747294 numberOfPoints: 58 relaxationTime: 30 acquisitionTime: 0.00395199999999999 frequencyOffset: 2901.999999949112 originFrequency: 600.232902 pulseStrength90: 20833.333333333332 experimentNumber: 100 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-07-14T06:29:20.000Z isFt: true name: Triplinone D/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: 2023-07-14T09:02:27.000Z isFt: true name: Triplinone D/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: 0.6674758383384944 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hsqc groupDelay: 67.9858856201172 temperature: 298.0221 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hsqcedetgpsisp2.4 spectralWidth: 12.0145650900929,199.553643664195 numberOfPoints: 19 relaxationTime: 5 acquisitionTime: 0.0012479999999999967 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: 2023-07-15T02:44:26.000Z isFt: true name: Triplinone D/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: 0.5461160488909046 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: hmbc groupDelay: 67.9858856201172 temperature: 297.9958 spectrumSize: 4096,512 baseFrequency: 600.23,150.927953546 fieldStrength: 14.097359000453913 numberOfScans: 48 pulseSequence: hmbcgpl2ndqf spectralWidth: 12.0145530755999,250.947551390514 numberOfPoints: 23 relaxationTime: 5 acquisitionTime: 0.0015253333333333286 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: 2023-07-16T14:26:34.000Z isFt: true name: Triplinone D/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: 1.20145530755999 isComplex: false probeName: Z150416_0001 (PA BBI 600W2/S4 H&F-BB-D-05 XYZ) experiment: noesy groupDelay: 67.9858856201172 temperature: 297.9999 spectrumSize: 4096,2048 baseFrequency: 600.23,600.23 fieldStrength: 14.097359000453913 numberOfScans: 32 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/C23H32O5/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/h1-4,7-10,15,19-22,24-26H,5-6,11-14,16-17H2/b10-4+/t19-,20-,21-,22+/m0/s1
SMILES O=C1C=CC[C@H](C[C@@H](O)CCC[C@H](O)C[C@@H](O)CC/C=C/C2=CC=CC=C2)O1
InChI Key RCNYYMDCMMZZHZ-XNVMKGFESA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p71.s593.d3180
License URL
Source https://nmrxiv.org/D3180
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24T00:57:00.000000Z
Related Molecule
  • nfdi4chem-mol5163 (Unknown Molecule)
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.002 K

    magnetic field strength : 14.097359000453913 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : cosygpqf

    Spectral Width : [12.0145530755999, 12.0030117181785]

    number of data points : 7 points

    relaxation time measurement : 2 seconds

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