Dataset

Shikimic acid.noesy

This dataset contains NMR spectra obtained for the sample -Shikimic acid date: 2007-10-25T16:02:06.000Z isFt: true name: Shikimic acid/1 phc0: 93.98719 phc1: -14.4 type: NMR FID DECIM: 24 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 0.00007920000000000001 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 digitalFilter: 70.16666666666667 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: zg spectralWidth: 9.01679077441558 numberOfPoints: 4 relaxationTime: 1 acquisitionTime: 0.00023760000000000006 frequencyOffset: 2800.600000000486 originFrequency: 700.1528006 pulseStrength90: 27777.777777777777 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-10-25T18:03:53.000Z isFt: true name: Shikimic acid/2 phc0: -70.89857 phc1: 16 type: NMR FID DECIM: 4 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 0.000013500000000000013 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 300 spectrumSize: 131072 baseFrequency: 176.052858 digitalFilter: 66.625 fieldStrength: 16.440636731038314 numberOfScans: 512 pulseSequence: aptsp.ber spectralWidth: 210.353493401775 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.00017550000000000017 frequencyOffset: 17605.28580001619 originFrequency: 176.0704632858 pulseStrength90: 19230.76923076923 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2007-10-25T16:05:29.000Z isFt: false name: Shikimic acid/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 24 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00007920000000000001 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 70.16666666666667 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: cosygpqf spectralWidth: 9.01679077441558,8.99974580130705 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00015840000000000003 frequencyOffset: 2800.600000000486,2800.600000000486 originFrequency: 700.1528006,700.1528006 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,3 date: 2007-10-25T17:00:17.000Z isFt: false name: Shikimic acid/5 phc0: 3.494566,223.1038 phc1: -38.8,-15.2 type: NMR FID DECIM: 24 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: D2O dimension: 2 increment: 0.00007920000000000001 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 70.16666666666667 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcedetgpsisp spectralWidth: 9.01679077441558,159.990523460763 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00015840000000000003 frequencyOffset: 2800.600000000486,13908.175782006538 originFrequency: 700.1528006,176.066766175782 pulseStrength90: 31250 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-10-25T16:24:24.000Z isFt: false name: Shikimic acid/4 phc0: -136.6069,88.47343 phc1: -7,-178 type: NMR FID DECIM: 24 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.00007920000000000001 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 70.16666666666667 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: noesygpph spectralWidth: 9.01679077441558,8.99974580130705 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00015840000000000003 frequencyOffset: 2800.600000000486,2800.600000000486 originFrequency: 700.1528006,700.1528006 pulseStrength90: 31250 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2007-10-25T17:19:13.000Z isFt: false name: Shikimic acid/6 phc0: -97.1078,0 phc1: 9.599999,0 type: NMR FID DECIM: 24 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: D2O dimension: 2 increment: 0.00007920000000000001 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 70.16666666666667 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hmbcgpl2ndqf spectralWidth: 9.01679077441558,199.984554888321 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00015840000000000003 frequencyOffset: 2800.600000000486,17077.12722600263 originFrequency: 700.1528006,176.069935127226 pulseStrength90: 31250 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5+,6+/m0/s1
SMILES O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](O)C1
InChI Key JXOHGGNKMLTUBP-KVQBGUIXSA-N
Molecular Formula C7H10O5
Exact Mass 174.150 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s246.d1426
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1426
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 300 K

    magnetic field strength : 16.44413958677142 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [9.01679077441558, 8.99974580130705]

    number of data points : 3 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    16902449 PubChem: Thomson Pharma
    11789701 PubChem
    J691.062I Nikkaji
    251635 Brenda
    ZINC000008681449 ZINC
    MCULE-9741453604 Mcule
    70084700 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.