Dataset

compound 7[6]

This dataset contains NMR spectra obtained for the sample -compound 7 date: 2022-12-15T11:53:02.000Z isFt: false name: compound 7/1 phc0: 73.09805 phc1: -44.66247 type: NMR FID DECIM: 1664 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 0.00004160000000000005 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: 1d groupDelay: 67.9841613769531 temperature: 298 spectrumSize: 65536 baseFrequency: 600.13 digitalFilter: 67.9841613769531 fieldStrength: 14.095010340939984 numberOfScans: 32 pulseSequence: zg spectralWidth: 20.0275882658545 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0003744000000000004 frequencyOffset: 3706.0500000052343 originFrequency: 600.13370605 pulseStrength90: 31250 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-12-15T11:53:02.000Z isFt: true name: compound 7/1 phc0: 73.09805 phc1: -44.66247 type: NMR Spectrum DECIM: 1664 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H reverse: false solvent: DMSO dimension: 1 increment: 2.2252875850949447 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: 1d groupDelay: 67.9841613769531 temperature: 298 spectrumSize: 65536 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 32 pulseSequence: zg spectralWidth: 20.0275882658545 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0003744000000000004 frequencyOffset: 3706.0500000052343 originFrequency: 600.13370605 pulseStrength90: 31250 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-12-15T11:55:25.000Z isFt: false name: compound 7/2 phc0: 111.7639,0 phc1: -12.56421,0 type: NMR FID DECIM: 2773.33333333333 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.0000693333333333332 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: hsqc groupDelay: 67.9858856201172 temperature: 298.8 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 48 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.0165706888158,164.833781976461 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.0007626666666666651 frequencyOffset: 2820.6099999579237,10563.2000000071 originFrequency: 600.13282061,150.9133722 pulseStrength90: 31250 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-12-15T11:55:25.000Z isFt: true name: compound 7/2 phc0: 111.7639,0 phc1: -12.56421,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 1.0924155171650727 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: hsqc groupDelay: 67.9858856201172 temperature: 298.8 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 fieldStrength: 14.095010340939984 numberOfScans: 48 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.0165706888158,164.833781976461 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.0007626666666666651 frequencyOffset: 2820.6099999579237,10563.2000000071 originFrequency: 600.13282061,150.9133722 pulseStrength90: 31250 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-12-15T15:58:09.000Z isFt: false name: compound 7/3 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2773.33333333333 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 0.0000693333333333332 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: hmbc groupDelay: 67.9858856201172 temperature: 297.4 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 96 pulseSequence: hmbcgplpndqf spectralWidth: 12.0165706888158,230.070134920507 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0002773333333333328 frequencyOffset: 2820.6099999579237,17353.820000010957 originFrequency: 600.13282061,150.92016282 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-12-15T15:58:09.000Z isFt: true name: compound 7/3 phc0: 0,0 phc1: 0,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: DMSO dimension: 2 increment: 3.00414267220395 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: hmbc groupDelay: 67.9858856201172 temperature: 297.4 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 fieldStrength: 14.095010340939984 numberOfScans: 96 pulseSequence: hmbcgplpndqf spectralWidth: 12.0165706888158,230.070134920507 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0002773333333333328 frequencyOffset: 2820.6099999579237,17353.820000010957 originFrequency: 600.13282061,150.92016282 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-12-16T00:11:39.000Z isFt: false name: compound 7/4 phc0: 12.15798,0 phc1: -1.467184,0 type: NMR FID DECIM: 2773.33333333333 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.00006933333333333356 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: cosy groupDelay: 67.9858856201172 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 7 relaxationTime: 1 acquisitionTime: 0.0004160000000000014 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 31250 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-12-16T00:11:39.000Z isFt: true name: compound 7/4 phc0: 12.15798,0 phc1: -1.467184,0 type: NMR Spectrum DECIM: 2773.33333333333 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 2.0027617792333667 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: cosy groupDelay: 67.9858856201172 temperature: 298 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 7 relaxationTime: 1 acquisitionTime: 0.0004160000000000014 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 31250 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-10-16T12:29:02.000Z isFt: false name: compound 7/5 phc0: -251.0285 phc1: -174.1523 type: NMR FID DECIM: 552 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 0.000013799999999999986 isComplex: true probeName: 5 mm TXI 1H/2H-13C/15N Z-GRD Z8168/101 experiment: 1d groupDelay: 68.0126800537109 temperature: 298 spectrumSize: 1048576 baseFrequency: 150.902809 digitalFilter: 68.0126800537109 fieldStrength: 14.092007892665164 numberOfScans: 25225 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 19 relaxationTime: 9 acquisitionTime: 0.00024839999999999975 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 13157.894736842105 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-10-16T12:29:02.000Z isFt: true name: compound 7/5 phc0: -251.0285 phc1: -174.1523 type: NMR Spectrum DECIM: 552 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 20 nucleus: 13C reverse: false solvent: DMSO dimension: 1 increment: 13.337398870426 isComplex: true probeName: 5 mm TXI 1H/2H-13C/15N Z-GRD Z8168/101 experiment: 1d groupDelay: 68.0126800537109 temperature: 298 spectrumSize: 1048576 baseFrequency: 150.902809 fieldStrength: 14.092007892665164 numberOfScans: 25225 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 19 relaxationTime: 9 acquisitionTime: 0.00024839999999999975 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 13157.894736842105 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-12-16T00:54:50.000Z isFt: false name: compound 7/6 phc0: 45.52002,179.4297 phc1: -10.20469,-180.8 type: NMR FID DECIM: 2780 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 0.00006950000000000004 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: roesy groupDelay: 76 temperature: 298.1 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 76 fieldStrength: 14.095010340939984 numberOfScans: 80 pulseSequence: roesyph spectralWidth: 11.987738388529,12.0050117867834 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0004865000000000002 frequencyOffset: 3600.7800000561474,3600.7800000561474 originFrequency: 600.13360078,600.13360078 pulseStrength90: 31250 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-12-16T00:54:50.000Z isFt: true name: compound 7/6 phc0: 45.52002,179.4297 phc1: -10.20469,-180.8 type: NMR Spectrum DECIM: 2780 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: DMSO dimension: 2 increment: 1.7125340555041428 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193 experiment: roesy groupDelay: 76 temperature: 298.1 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 80 pulseSequence: roesyph spectralWidth: 11.987738388529,12.0050117867834 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0004865000000000002 frequencyOffset: 3600.7800000561474,3600.7800000561474 originFrequency: 600.13360078,600.13360078 pulseStrength90: 31250 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C34H20O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-40H,(H,41,42)(H,43,44)/b29-23+,30-24+
SMILES O=C1O/C(=C(/C(=O)O)C2=CC=C(O)C=C2)C(O)=C1C1=CC2=C(C=C1)C(O)=C(O)C=C2C1=C(O)/C(=C(\C(=O)O)C2=CC=C(O)C=C2)OC1=O
InChI Key NPEJMOVQLRGCQW-HCTXVGCHSA-N
Exact Mass 652.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p58.s386.d1983
License URL
Source https://nmrxiv.org/D1983
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-01T14:33:45.000000Z
Related Molecule
  • (2E)-2-[4-[8-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-5,6-dihydroxynaphthalen-2-yl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
    • Field Value
    Measurement Technique rotating frame Overhauser effect spectroscopy
    Measurement Variables
    NMR solvent : DMSO

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0193

    Temperature : 298.1 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 80 scans

    nuclear magnetic resonance pulse sequence : roesyph

    Spectral Width : [11.987738388529, 12.0050117867834]

    number of data points : 8 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL5483063 ChEMBL
    The data in this table is sourced from UniChem at EBI.