Dataset

compound 2[6]

This dataset contains NMR spectra obtained for the sample -compound 2 date: 2020-12-03T10:29:03.000Z isFt: false name: compound 2/1 phc0: -27.14716 phc1: -15.64848 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: 292.5 spectrumSize: 65536 baseFrequency: 600.13 digitalFilter: 67.9841613769531 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: zg spectralWidth: 20.0275882658545 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0003744000000000004 frequencyOffset: 3706.0500000052343 originFrequency: 600.13370605 pulseStrength90: 34246.57534246575 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-12-03T10:29:03.000Z isFt: true name: compound 2/1 phc0: -27.14716 phc1: -15.64848 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: 2.2252875850949447 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 67.9841613769531 temperature: 292.5 spectrumSize: 65536 baseFrequency: 600.13 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: zg spectralWidth: 20.0275882658545 numberOfPoints: 10 relaxationTime: 1 acquisitionTime: 0.0003744000000000004 frequencyOffset: 3706.0500000052343 originFrequency: 600.13370605 pulseStrength90: 34246.57534246575 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-12-03T10:30:34.000Z isFt: true name: compound 2/2 phc0: 325.8915,0 phc1: 12.34408,0 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: 0.8011047125877201 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: hsqc groupDelay: 67.9858856201172 temperature: 292.7 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 fieldStrength: 14.095010340939984 numberOfScans: 4 pulseSequence: hsqcedetgpsisp2.3 spectralWidth: 12.0165706888158,164.833781976461 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.001039999999999998 frequencyOffset: 2820.6099999579237,10563.2000000071 originFrequency: 600.13282061,150.9133722 pulseStrength90: 34246.57534246575 experimentNumber: 2 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,196 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-12-03T10:39:49.000Z isFt: false name: compound 2/3 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: MeOD dimension: 2 increment: 0.0000693333333333332 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: hmbc groupDelay: 67.9858856201172 temperature: 293.5 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 8 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: 34246.57534246575 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-12-03T10:39:49.000Z isFt: true name: compound 2/3 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: 3.00414267220395 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: hmbc groupDelay: 67.9858856201172 temperature: 293.5 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 fieldStrength: 14.095010340939984 numberOfScans: 8 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: 34246.57534246575 experimentNumber: 3 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-12-03T11:29:35.000Z isFt: false name: compound 2/4 phc0: 59.45564 phc1: -132.8666 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: 293.1 spectrumSize: 1048576 baseFrequency: 150.902809 digitalFilter: 68.0126800537109 fieldStrength: 14.092007892665164 numberOfScans: 162 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 16 relaxationTime: 3 acquisitionTime: 0.00020699999999999977 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 16666.666666666668 experimentNumber: 4 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-12-03T11:29:35.000Z isFt: true name: compound 2/4 phc0: 59.45564 phc1: -132.8666 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: 16.0048786445112 isComplex: true probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: 1d groupDelay: 68.0126800537109 temperature: 293.1 spectrumSize: 1048576 baseFrequency: 150.902809 fieldStrength: 14.092007892665164 numberOfScans: 162 pulseSequence: zgpg spectralWidth: 240.073179667668 numberOfPoints: 16 relaxationTime: 3 acquisitionTime: 0.00020699999999999977 frequencyOffset: 17356.710000001385 originFrequency: 150.92016571 pulseStrength90: 16666.666666666668 experimentNumber: 4 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2020-12-09T22:52:32.000Z isFt: false name: compound 2/5 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,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: 292.4 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 67.9858856201172 fieldStrength: 14.095010340939984 numberOfScans: 12 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0003466666666666678 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 34246.57534246575 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2020-12-09T22:52:32.000Z isFt: true name: compound 2/5 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,1H reverse: false,false solvent: MeOD dimension: 2 increment: 2.40331413508004 isComplex: false probeName: 5 mm PATXI 1H/D-13C/15N Z-GRD Z816801/0159 experiment: cosy groupDelay: 67.9858856201172 temperature: 292.4 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 12 pulseSequence: cosygpqf spectralWidth: 12.0165706754002,12.0050273798427 numberOfPoints: 6 relaxationTime: 2 acquisitionTime: 0.0003466666666666678 frequencyOffset: 2821.280000034676,2821.280000034676 originFrequency: 600.13282128,600.13282128 pulseStrength90: 34246.57534246575 experimentNumber: 5 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-10-22T13:41:42.000Z isFt: false name: compound 2/6 phc0: 119.8286,179.4297 phc1: -0.6169965,-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 Z816801/0159 experiment: roesy groupDelay: 76 temperature: 291.2 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 digitalFilter: 76 fieldStrength: 14.095010340939984 numberOfScans: 72 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: 34246.57534246575 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2021-10-22T13:41:42.000Z isFt: true name: compound 2/6 phc0: 119.8286,179.4297 phc1: -0.6169965,-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 Z816801/0159 experiment: roesy groupDelay: 76 temperature: 291.2 spectrumSize: 2048,1024 baseFrequency: 600.13,600.13 fieldStrength: 14.095010340939984 numberOfScans: 72 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: 34246.57534246575 experimentNumber: 6 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C31H52O4/c1-18(2)19(3)16-22(32)20(4)21-10-12-30(9)26(35)31(15-14-28(21,30)7)25(34)17-23-27(5,6)24(33)11-13-29(23,31)8/h18,20-25,32-34H,3,10-17H2,1-2,4-9H3/t20-,21?,22-,23?,24-,25+,28+,29-,30-,31-/m0/s1
SMILES C=C(C[C@H](O)[C@@H](C)C1CC[C@@]2(C)C(=O)[C@]3(CC[C@]12C)[C@H](O)CC1C(C)(C)[C@@H](O)CC[C@@]13C)C(C)C
InChI Key KLMGBOUPTMNAOY-UUOUBEBQSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p58.s387.d1989
License URL
Source https://nmrxiv.org/D1989
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-01T14:33:45.000000Z
Related Molecule
  • nfdi4chem-mol6349 (Unknown Molecule)
    • Field Value
    Measurement Technique rotating frame Overhauser effect 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 : 291.2 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 72 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
    No additional information available for this Dataset.