Dataset

Brazilein.apt

This dataset contains NMR spectra obtained for the sample -Brazilein date: 2008-07-07T15:42:49.000Z isFt: true name: 1/12 phc0: 8.029016 phc1: -7 type: NMR Spectrum DECIM: 24 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 2.1 DSPFVS: 12 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 0.8550369300404 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: 1d groupDelay: -1 temperature: 298 spectrumSize: 32768 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: zg spectralWidth: 11.9705170205656 numberOfPoints: 15 relaxationTime: 1 acquisitionTime: 0.000974399999999997 frequencyOffset: 3480.7539999519577 originFrequency: 600.133480754 pulseStrength90: 26315.78947368421 experimentNumber: 12 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2008-07-07T15:42:49.000Z isFt: true name: Brazilein/1 phc0: 8.029016 phc1: -7 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: DMSO dimension: 1 increment: 0.00006959999999999978 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: proton groupDelay: -1 temperature: 298 spectrumSize: 32768 baseFrequency: 600.13 digitalFilter: 70.16666666666667 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: zg spectralWidth: 11.9705170205656 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00013919999999999956 frequencyOffset: 3480.7539999519577 originFrequency: 600.133480754 pulseStrength90: 26315.78947368421 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2008-06-14T23:30:52.000Z isFt: true name: Brazilein/2 phc0: -38.5375 phc1: 0 type: NMR FID DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 10 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 0.00001575000000000002 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: apt groupDelay: -1 temperature: 298 spectrumSize: 32768 baseFrequency: 150.902749 digitalFilter: 59.08333333333333 fieldStrength: 14.092002289585412 numberOfScans: 16384 pulseSequence: aptsp.ber spectralWidth: 210.352445213048 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00003150000000000004 frequencyOffset: 15542.98314698599 originFrequency: 150.918291983147 pulseStrength90: 18518.51851851852 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2008-06-15T00:12:14.000Z isFt: false name: Brazilein/4 phc0: -179.3321,0 phc1: -5.2,0 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: DMSO dimension: 2 increment: 0.00006959999999999978 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: noesy groupDelay: -1 temperature: 298 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 70.16666666666667 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: noesyetgp spectralWidth: 11.9705170205656,12.0006911722199 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.00006959999999999978 frequencyOffset: 3480.7539999519577,3480.7539999519577 originFrequency: 600.133480754,600.133480754 pulseStrength90: 23809.52380952381 experimentNumber: 4 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2008-06-15T03:49:33.000Z isFt: false name: Brazilein/5 phc0: -118.602,-11.05742 phc1: 13.1,17.55 type: NMR FID DECIM: 24 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.00006959999999999978 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hsqc groupDelay: -1 temperature: 298.1 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 70.16666666666667 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: hsqcedetgpsisp spectralWidth: 11.9705170205656,160.054710850046 numberOfPoints: 6 relaxationTime: 1 acquisitionTime: 0.0003479999999999989 frequencyOffset: 3480.7539999519577,11770.419102020924 originFrequency: 600.133480754,150.914579419102 pulseStrength90: 23809.52380952381 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2008-06-15T04:30:20.000Z isFt: false name: Brazilein/6 phc0: -179.3321,0 phc1: -5.2,0 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: DMSO dimension: 2 increment: 0.00006959999999999978 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hmbc groupDelay: -1 temperature: 297.9 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 70.16666666666667 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: hmbcgpl2ndqf spectralWidth: 11.9705170205656,209.68668954516 numberOfPoints: 2 relaxationTime: 2 acquisitionTime: 0.00006959999999999978 frequencyOffset: 3480.7539999519577,15542.989327002488 originFrequency: 600.133480754,150.918351989327 pulseStrength90: 23809.52380952381 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2008-07-03T13:34:35.000Z isFt: false name: Brazilein/3 phc0: -179.3321,0 phc1: -5.2,0 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: DMSO dimension: 2 increment: 0.00006959999999999978 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: cosy groupDelay: -1 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 70.16666666666667 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: cosylrqf spectralWidth: 11.9705170205656,12.0006911722199 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0004175999999999987 frequencyOffset: 3480.7539999519577,3480.7539999519577 originFrequency: 600.133480754,600.133480754 pulseStrength90: 23809.52380952381 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2
SMILES O=C1C=C2CC3(O)COC4=C(C=CC(O)=C4)C3=C2C=C1O
InChI Key MLWIYODOURBGPI-UHFFFAOYSA-N
Molecular Formula C16H12O5
Exact Mass 284.260 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s241.d1388
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1388
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • nfdi4chem-mol9895 (Unknown Molecule)
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298 K

    magnetic field strength : 14.092002289585412 Tesla

    number of scans : 16384 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 210.352445213048

    number of data points : 3 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    PD030127 ProbesDrugs
    20192008 NMRShiftDB
    SCHEMBL12162549 SureChEMBL
    CHEMBL598750 ChEMBL
    J884.416J Nikkaji
    The data in this table is sourced from UniChem at EBI.