Dataset

compound 4[4]

This dataset contains NMR spectra obtained for the sample -compound 4 date: 2021-02-25T10:36:59.000Z isFt: false name: compound 4/1 phc0: -51.90553 phc1: -62.88863 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: MeOD dimension: 1 increment: 0.00004160000000000005 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 67.9841613769531 temperature: 293.8 spectrumSize: 65536 baseFrequency: 600.13 digitalFilter: 67.9841613769531 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: zg spectralWidth: 20.0275882658545 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.00045760000000000055 frequencyOffset: 3706.0500000052343 originFrequency: 600.13370605 pulseStrength90: 34246.57534246575 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-02-25T10:36:59.000Z isFt: true name: compound 4/1 phc0: -51.90553 phc1: -62.88863 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: MeOD dimension: 1 increment: 1.8206898423504092 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 67.9841613769531 temperature: 293.8 spectrumSize: 65536 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: zg spectralWidth: 20.0275882658545 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.00045760000000000055 frequencyOffset: 3706.0500000052343 originFrequency: 600.13370605 pulseStrength90: 34246.57534246575 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-03-11T09:56:03.000Z isFt: false name: compound 4/2 phc0: 339.8917,0 phc1: -24.27709,0 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: MeOD dimension: 2 increment: 0.0000693333333333332 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: hsqc groupDelay: 67.9858856201172 temperature: 292.9 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 24 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.0165706888158,164.833781976461 numberOfPoints: 17 relaxationTime: 1 acquisitionTime: 0.001109333333333331 frequencyOffset: 2820.6099999579237,10563.2000000071 originFrequency: 600.13282061,150.9133722 pulseStrength90: 34246.57534246575 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,224 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-03-11T09:56:03.000Z isFt: true name: compound 4/2 phc0: 339.8917,0 phc1: -24.27709,0 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: MeOD dimension: 2 increment: 0.7510356680509875 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: hsqc groupDelay: 67.9858856201172 temperature: 292.9 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 fieldStrength: 14.095010340939984 numberOfScans: 24 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.0165706888158,164.833781976461 numberOfPoints: 17 relaxationTime: 1 acquisitionTime: 0.001109333333333331 frequencyOffset: 2820.6099999579237,10563.2000000071 originFrequency: 600.13282061,150.9133722 pulseStrength90: 34246.57534246575 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,224 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-03-11T10:50:36.000Z isFt: true name: compound 4/3 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: MeOD dimension: 2 increment: 0.500690445367325 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: hmbc groupDelay: 67.9858856201172 temperature: 293.3 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 fieldStrength: 14.095010340939984 numberOfScans: 48 pulseSequence: hmbcgplpndqf spectralWidth: 12.0165706888158,230.070134920507 numberOfPoints: 25 relaxationTime: 1 acquisitionTime: 0.0016639999999999966 frequencyOffset: 2820.6099999579237,17353.820000010957 originFrequency: 600.13282061,150.92016282 pulseStrength90: 34246.57534246575 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,394 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-03-11T14:01:31.000Z isFt: false name: compound 4/4 phc0: 206.1807,0 phc1: -2.363435,0 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: MeOD dimension: 2 increment: 0.00006933333333333356 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: cosy groupDelay: 67.9858856201172 temperature: 292.5 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0006933333333333356 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 34246.57534246575 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,456 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-03-11T14:01:31.000Z isFt: true name: compound 4/4 phc0: 206.1807,0 phc1: -2.363435,0 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: MeOD dimension: 2 increment: 1.20165706754002 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: cosy groupDelay: 67.9858856201172 temperature: 292.5 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0006933333333333356 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 34246.57534246575 experimentNumber: 4 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,456 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-08-11T06:40:36.000Z isFt: false name: compound 4/5 phc0: 0.7696009 phc1: -57.78064 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: MeOD dimension: 1 increment: 0.000013799999999999985 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 68.0126800537109 temperature: 293.6 spectrumSize: 1048576 baseFrequency: 150.902809 digitalFilter: 68.0126800537109 fieldStrength: 14.092007892665164 numberOfScans: 36864 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 22 relaxationTime: 3 acquisitionTime: 0.00028979999999999967 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 16666.666666666668 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2021-08-11T06:40:36.000Z isFt: true name: compound 4/5 phc0: 0.7696009 phc1: -57.78064 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: MeOD dimension: 1 increment: 11.432056174650857 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 68.0126800537109 temperature: 293.6 spectrumSize: 1048576 baseFrequency: 150.902809 fieldStrength: 14.092007892665164 numberOfScans: 36864 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 22 relaxationTime: 3 acquisitionTime: 0.00028979999999999967 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 16666.666666666668 experimentNumber: 5 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-05T17:59:49.000Z isFt: false name: compound 4/6 phc0: 37.21404,179.4297 phc1: 2.356201,-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: MeOD 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 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 76 fieldStrength: 14.095010340939984 numberOfScans: 96 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: 2022-08-05T17:59:49.000Z isFt: true name: compound 4/6 phc0: 37.21404,179.4297 phc1: 2.356201,-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: MeOD 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 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 96 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/C31H52O5/c1-18(2)30(17-36-30)16-21(32)19(3)20-9-11-29(8)25(35)31(14-13-27(20,29)6)24(34)15-22-26(4,5)23(33)10-12-28(22,31)7/h18-24,32-34H,9-17H2,1-8H3/t19-,20?,21-,22?,23-,24-,27+,28-,29-,30?,31-/m0/s1
SMILES CC(C)C1(C[C@H](O)[C@@H](C)C2CC[C@@]3(C)C(=O)[C@]4(CC[C@]23C)[C@@H](O)CC2C(C)(C)[C@@H](O)CC[C@@]24C)CO1
InChI Key QZIBHZBMQIZEHR-UMLUTLPMSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p58.s389.d1999
License URL
Source https://nmrxiv.org/D1999
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-01T14:33:45.000000Z
Related Molecule
  • nfdi4chem-mol5703 (Unknown Molecule)
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : MeOD

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159

    Temperature : 292.5 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : cosygpqf

    Spectral Width : [12.0165706754002, 12.0050273798427]

    number of data points : 11 points

    relaxation time measurement : 2 seconds

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