Dataset

Compound 7[13C]

This dataset contains NMR spectra obtained for the sample -Compound 7 date: 2023-06-14T02:55:12.000Z isFt: true name: Compound 7/0 phc0: -85.92 phc1: 0 type: NMR Spectrum DECIM: 584 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 25.229266675404556 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 297.9987 spectrumSize: 262144 baseFrequency: 150.80725745 fieldStrength: 14.083084843414596 numberOfScans: 2048 pulseSequence: zgzrse spectralWidth: 227.063400078641 numberOfPoints: 10 relaxationTime: 0.1 acquisitionTime: 0.00013140000000000027 frequencyOffset: 16588.800010993054 originFrequency: 150.823846250011 pulseStrength90: 20833.333333333332 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2023-06-08T15:53:11.000Z isFt: true name: Compound 7/0 phc0: -83.6 phc1: 0 type: NMR Spectrum DECIM: 1680 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 2.205494134841367 isComplex: true probeName: Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 298 spectrumSize: 131072 baseFrequency: 599.75 fieldStrength: 14.086085434787059 numberOfScans: 32 pulseSequence: zg30 spectralWidth: 19.8494472135723 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0003779999999999998 frequencyOffset: 2818.1349999840677 originFrequency: 599.752818135 pulseStrength90: 36075.03607503608 experimentNumber: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C14H18O4/c1-7-8(2)13(18)11(9(3)12(7)17)14(4,5)6-10(15)16/h6H2,1-5H3,(H,15,16)
SMILES CC1=C(C)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O
InChI Key FBAAISUPDBJYDO-UHFFFAOYSA-N
Exact Mass 250.290 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p77.s617.d3273
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D3273
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-26T18:23:18.000000Z
Related Molecule
  • 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic acid
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : Z168362_0005 (CP2.1 QCI 600S3 H&F/P/C-N-D-05 Z XT)

    Temperature : 297.9987 K

    magnetic field strength : 14.083084843414596 Tesla

    number of scans : 2048 scans

    nuclear magnetic resonance pulse sequence : zgzrse

    Spectral Width : 227.063400078641

    number of data points : 10 points

    relaxation time measurement : 0.1 seconds

    Data-Source Molecule ID Data-Source
    XUHDEM CCDC
    ZINC000082095463 ZINC
    J2.276.417I Nikkaji
    CHEMBL5085497 ChEMBL
    SCHEMBL7024357 SureChEMBL
    14415078 PubChem
    The data in this table is sourced from UniChem at EBI.