Dataset

20220808-VS-Diterpen 10[16]

This dataset contains NMR spectra obtained for the sample -20220808-VS-Diterpen 10 date: 2022-08-08T13:56:26.000Z isFt: false name: 20220808-VS-Diterpen 10/10 phc0: -74.19402 phc1: 4.667533 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.1502 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 13.652921635574 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.0006709999999999991 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-08T13:56:26.000Z isFt: true name: 20220808-VS-Diterpen 10/10 phc0: -74.19402 phc1: 4.667533 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 1.2411746941430908 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.1502 spectrumSize: 65536 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 13.652921635574 numberOfPoints: 12 relaxationTime: 1 acquisitionTime: 0.0006709999999999991 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-16T15:35:17.000Z isFt: false name: 20220808-VS-Diterpen 10/11 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: cosy groupDelay: 68 temperature: 300.1479 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 13.652921635574,14.0000541251526 numberOfPoints: 10 relaxationTime: 1.5 acquisitionTime: 0.0005489999999999992 frequencyOffset: 3902.3399999678077,3902.3399999678077 originFrequency: 600.36390234,600.36390234 pulseStrength90: 31250 experimentNumber: 11 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,100 windowMultiplicationMode: 4,4 date: 2022-08-16T21:20:05.000Z isFt: false name: 20220808-VS-Diterpen 10/12 phc0: 109.2337,1.781185 phc1: -20.75721,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006099999999999991 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1488 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0006099999999999991 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-08-16T21:20:05.000Z isFt: true name: 20220808-VS-Diterpen 10/12 phc0: 109.2337,1.781185 phc1: -20.75721,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.3652921635574 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hsqc groupDelay: 68 temperature: 300.1488 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0006099999999999991 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 12 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,800 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-08-17T05:40:54.000Z isFt: false name: 20220808-VS-Diterpen 10/13 phc0: 17.86557,-136.049 phc1: 178.4383,0 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006099999999999991 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.152 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: hmbcetgpl3nd spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 13 relaxationTime: 1.5 acquisitionTime: 0.0007319999999999989 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-08-17T05:40:54.000Z isFt: true name: 20220808-VS-Diterpen 10/13 phc0: 17.86557,-136.049 phc1: 178.4383,0 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.0.6 DSPFVS: 20 nucleus: 1H,13C reverse: false,false solvent: MeOD dimension: 2 increment: 1.1377434696311666 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.152 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: hmbcetgpl3nd spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 13 relaxationTime: 1.5 acquisitionTime: 0.0007319999999999989 frequencyOffset: 3902.3399999678077,16605.670627996005 originFrequency: 600.36390234,150.977247742628 pulseStrength90: 31250 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,1024 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,4 date: 2022-08-17T14:32:12.000Z isFt: false name: 20220808-VS-Diterpen 10/14 phc0: -48.09886 phc1: 0 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000015999999999999972 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1495 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 10240 pulseSequence: zgpg30 spectralWidth: 206.984830279011 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00011199999999999981 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-17T14:32:12.000Z isFt: true name: 20220808-VS-Diterpen 10/14 phc0: -48.09886 phc1: 0 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 29.569261468430142 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1495 spectrumSize: 65536 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 10240 pulseSequence: zgpg30 spectralWidth: 206.984830279011 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00011199999999999981 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-18T01:21:08.000Z isFt: false name: 20220808-VS-Diterpen 10/15 phc0: 96.89914,-88.02396 phc1: -4.79108,-180 type: NMR FID DECIM: 2440 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: roesy groupDelay: 68 temperature: 300.149 spectrumSize: 1024,1024 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 64 pulseSequence: roesyphpp.2 spectralWidth: 13.652921635574,14.0000541251526 numberOfPoints: 18 relaxationTime: 2 acquisitionTime: 0.0010369999999999986 frequencyOffset: 3902.3399999678077,3902.3399999678077 originFrequency: 600.36390234,600.36390234 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-08-18T01:21:08.000Z isFt: true name: 20220808-VS-Diterpen 10/15 phc0: 96.89914,-88.02396 phc1: -4.79108,-180 type: NMR Spectrum DECIM: 2440 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 20 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.8031130373867059 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: roesy groupDelay: 68 temperature: 300.149 spectrumSize: 1024,1024 baseFrequency: 600.36,600.36 fieldStrength: 14.100412257822022 numberOfScans: 64 pulseSequence: roesyphpp.2 spectralWidth: 13.652921635574,14.0000541251526 numberOfPoints: 18 relaxationTime: 2 acquisitionTime: 0.0010369999999999986 frequencyOffset: 3902.3399999678077,3902.3399999678077 originFrequency: 600.36390234,600.36390234 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 date: 2022-08-23T02:18:06.000Z isFt: false name: 20220808-VS-Diterpen 10/16 phc0: -257.2382,274.6454 phc1: 4.097751,-180 type: NMR FID DECIM: 4800 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.00012000000000000002 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 300.1482 spectrumSize: 1024,1024 baseFrequency: 600.36,600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 64 pulseSequence: noesygpphpp spectralWidth: 6.94025945550031,14.3591038771224 numberOfPoints: 11 relaxationTime: 2.008192 acquisitionTime: 0.0012000000000000001 frequencyOffset: 1801.0799999501614,4042.8360799751317 originFrequency: 600.36180108,600.36404283608 pulseStrength90: 31250 experimentNumber: 16 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2022-08-23T02:18:06.000Z isFt: true name: 20220808-VS-Diterpen 10/16 phc0: -257.2382,274.6454 phc1: 4.097751,-180 type: NMR Spectrum DECIM: 4800 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: MeOD dimension: 2 increment: 0.6940259455500309 isComplex: false probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 300.1482 spectrumSize: 1024,1024 baseFrequency: 600.36,600.36 fieldStrength: 14.100412257822022 numberOfScans: 64 pulseSequence: noesygpphpp spectralWidth: 6.94025945550031,14.3591038771224 numberOfPoints: 11 relaxationTime: 2.008192 acquisitionTime: 0.0012000000000000001 frequencyOffset: 1801.0799999501614,4042.8360799751317 originFrequency: 600.36180108,600.36404283608 pulseStrength90: 31250 experimentNumber: 16 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2022-10-22T18:38:52.000Z isFt: false name: 20220808-VS-Diterpen 10/30 phc0: -76.83507 phc1: 36.83434 type: NMR FID DECIM: 640 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 0.000015999999999999976 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1515 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 206.98689992035 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00011199999999999982 frequencyOffset: 15096.064207000381 originFrequency: 150.975738136207 pulseStrength90: 20833.333333333332 experimentNumber: 30 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-10-22T18:38:52.000Z isFt: true name: 20220808-VS-Diterpen 10/30 phc0: -76.83507 phc1: 36.83434 type: NMR Spectrum DECIM: 640 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 13C reverse: false solvent: MeOD dimension: 1 increment: 29.56955713147857 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1515 spectrumSize: 65536 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 206.98689992035 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.00011199999999999982 frequencyOffset: 15096.064207000381 originFrequency: 150.975738136207 pulseStrength90: 20833.333333333332 experimentNumber: 30 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C20H32O4/c1-5-17(2)10-7-14-18(3)8-6-9-19(4,16(22)23)15(18)13(21)11-20(14,24)12-17/h5,13-15,21,24H,1,6-12H2,2-4H3,(H,22,23)
SMILES C=CC1(C)CCC2C(O)(CC(O)C3C(C)(C(=O)O)CCCC23C)C1
InChI Key RWNLMWOOQQHJJW-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s306.d1786
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1786
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataPublished 2024-01-18T15:58:23.000000Z
Related Molecule
  • nfdi4chem-mol7804 (Unknown Molecule)
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : MeOD

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)

    Temperature : 300.1482 K

    magnetic field strength : 14.100412257822022 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : noesygpphpp

    Spectral Width : [6.94025945550031, 14.3591038771224]

    number of data points : 11 points

    relaxation time measurement : 2.008192 seconds

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