Dataset

20220808-VS-Diterpen 11.roesy

This dataset contains NMR spectra obtained for the sample -20220808-VS-Diterpen 11 date: 2022-08-08T14:01:38.000Z isFt: false name: 20220808-VS-Diterpen 11/10 phc0: -80.5243 phc1: 5.221953 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: 0.00006099999999999991 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.148 spectrumSize: 65536 baseFrequency: 600.36 digitalFilter: 76 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 13.652921635574 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0006099999999999991 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-08T14:01:38.000Z isFt: true name: 20220808-VS-Diterpen 11/10 phc0: -80.5243 phc1: 5.221953 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: 1.3652921635574 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.148 spectrumSize: 65536 baseFrequency: 600.36 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 13.652921635574 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.0006099999999999991 frequencyOffset: 3902.3399999678077 originFrequency: 600.36390234 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-08T16:20:30.000Z isFt: false name: 20220808-VS-Diterpen 11/11 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: 300.1524 spectrumSize: 2048,2048 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 16 pulseSequence: cosygpmfppqf spectralWidth: 13.652921635574,14.0000541251526 numberOfPoints: 8 relaxationTime: 1.5 acquisitionTime: 0.00042699999999999943 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: 2022-08-08T22:05:15.000Z isFt: false name: 20220808-VS-Diterpen 11/12 phc0: -242.3845,-355.0913 phc1: -21.59901,0 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: hsqc groupDelay: 68 temperature: 300.15 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 24 pulseSequence: hsqcedetgpsp.3 spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0007319999999999989 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: 2022-08-09T06:26:46.000Z isFt: false name: 20220808-VS-Diterpen 11/13 phc0: -151.0768,184.0409 phc1: -32.46785,0 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: 0.00006099999999999992 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: hmbc groupDelay: 68 temperature: 300.1522 spectrumSize: 2048,2048 baseFrequency: 600.36,150.960642072 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: hmbcetgpl3nd spectralWidth: 13.652921635574,210.020279633083 numberOfPoints: 15 relaxationTime: 1.5 acquisitionTime: 0.0008539999999999989 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: 2022-08-09T18:35:06.000Z isFt: false name: 20220808-VS-Diterpen 11/14 phc0: -49.34653 phc1: 1.832978 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: 300.1494 spectrumSize: 65536 baseFrequency: 150.960642072 digitalFilter: 76 fieldStrength: 14.097408614576718 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 206.984830279011 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.00015999999999999971 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-09T18:35:06.000Z isFt: true name: 20220808-VS-Diterpen 11/14 phc0: -49.34653 phc1: 1.832978 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: 20.698483027901098 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: c13 groupDelay: 76 temperature: 300.1494 spectrumSize: 65536 baseFrequency: 150.960642072 fieldStrength: 14.097408614576718 numberOfScans: 8192 pulseSequence: zgpg30 spectralWidth: 206.984830279011 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.00015999999999999971 frequencyOffset: 16605.670627996005 originFrequency: 150.977247742628 pulseStrength90: 20833.333333333332 experimentNumber: 14 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-08-10T00:00:18.000Z isFt: false name: 20220808-VS-Diterpen 11/15 phc0: 119.1359,271.2911 phc1: -33.02165,-180 type: NMR FID DECIM: 3400 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: 0.00008499999999999998 isComplex: true probeName: Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT) experiment: roesy groupDelay: 68 temperature: 300.1482 spectrumSize: 1024,1024 baseFrequency: 600.36,600.36 digitalFilter: 68 fieldStrength: 14.100412257822022 numberOfScans: 32 pulseSequence: roesyphpp.2 spectralWidth: 9.79799651693507,9.79799651693507 numberOfPoints: 16 relaxationTime: 1.946752 acquisitionTime: 0.0012749999999999997 frequencyOffset: 2832.443273973695,2832.443273973695 originFrequency: 600.362832443274,600.362832443274 pulseStrength90: 31250 experimentNumber: 15 acquisitionScheme: States-TPPI linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C20H30O3/c1-5-16(2)11-12-20-18(4)9-6-8-17(3,15(21)22)14(18)7-10-19(20,13-16)23-20/h5,14H,1,6-13H2,2-4H3,(H,21,22)
SMILES C=CC1(C)CCC23OC2(CCC2C(C)(C(=O)O)CCCC23C)C1
InChI Key QHVLNCFNQKKAPJ-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s316.d1831
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1831
Version
Author Bathe U, Schmidt J, Frolov A, Soboleva A, Frank O, Dawid C, Tissier A.
Maintainer
Language english
MetadataPublished 2024-01-18 15:58:23
Related Molecule
  • nfdi4chem-mol3078 (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 : Z168380_0003 (CP2.1 TCI 600S3 H-C/N-D-05 Z XT)

    Temperature : 300.1482 K

    irradiation frequency : 600.36 MHz , 600.36 MHz

    magnetic field strength : 14.100412257822022 Tesla

    number of scans : 32 scans

    nuclear magnetic resonance pulse sequence : roesyphpp.2

    Spectral Width : 9.79799651693507 , 9.79799651693507

    number of data points : 16 points

    relaxation time measurement : 1.946752 seconds

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