Dataset

of_20220725_DT1[200]

This dataset contains NMR spectra obtained for the sample -of_20220725_DT1 date: 2022-07-25T11:22:45.000Z isFt: false name: of_20220725_DT1/10 phc0: -73.46341 phc1: -3.77739 type: NMR FID DECIM: 3400 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 0.00008500000000000011 isComplex: true probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.0005 spectrumSize: 65536 baseFrequency: 500.13 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 11.7615831652035 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00025500000000000034 frequencyOffset: 2750.714999990578 originFrequency: 500.132750715 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-07-25T11:22:45.000Z isFt: true name: of_20220725_DT1/10 phc0: -73.46341 phc1: -3.77739 type: NMR Spectrum DECIM: 3400 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.1 DSPFVS: 21 nucleus: 1H reverse: false solvent: MeOD dimension: 1 increment: 3.9205277217345 isComplex: true probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: 1d groupDelay: 76 temperature: 300.0005 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: zg30 spectralWidth: 11.7615831652035 numberOfPoints: 4 relaxationTime: 2 acquisitionTime: 0.00025500000000000034 frequencyOffset: 2750.714999990578 originFrequency: 500.132750715 pulseStrength90: 31250 experimentNumber: 10 acquisitionScheme: 0 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-07-25T13:57:40.000Z isFt: false name: of_20220725_DT1/20 phc0: 67.81264,271.4007 phc1: 29.27378,-180 type: NMR FID DECIM: 4640 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: 0.00011599999999999997 isComplex: true probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: roesy groupDelay: 68 temperature: 299.9999 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 digitalFilter: 68 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: roesyphpr.2 spectralWidth: 8.61840835194996,8.59987414044039 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0011599999999999998 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 31250 experimentNumber: 20 acquisitionScheme: States-TPPI linearPredictionBin: 0,456 lpNumberOfCoefficients: 0,80 windowMultiplicationMode: 4,4 date: 2022-07-25T13:57:40.000Z isFt: true name: of_20220725_DT1/20 phc0: 67.81264,271.4007 phc1: 29.27378,-180 type: NMR Spectrum DECIM: 4640 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: 0.861840835194996 isComplex: false probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: roesy groupDelay: 68 temperature: 299.9999 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: roesyphpr.2 spectralWidth: 8.61840835194996,8.59987414044039 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.0011599999999999998 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 31250 experimentNumber: 20 acquisitionScheme: States-TPPI linearPredictionBin: 0,456 lpNumberOfCoefficients: 0,80 windowMultiplicationMode: 4,4 date: 2022-07-25T14:52:06.000Z isFt: false name: of_20220725_DT1/200 phc0: 116.706,271.4007 phc1: -26.27622,-180 type: NMR FID DECIM: 4640 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: 0.00011599999999999999 isComplex: true probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: roesy groupDelay: 68 temperature: 299.9999 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 digitalFilter: 68 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: roesyphpr.2 spectralWidth: 8.61840835194996,8.59987414044039 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0008119999999999999 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 31250 experimentNumber: 200 acquisitionScheme: States-TPPI linearPredictionBin: 0,528 lpNumberOfCoefficients: 0,80 windowMultiplicationMode: 4,4 date: 2022-07-25T14:52:06.000Z isFt: true name: of_20220725_DT1/200 phc0: 116.706,271.4007 phc1: -26.27622,-180 type: NMR Spectrum DECIM: 4640 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: 1.2312011931357085 isComplex: false probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: roesy groupDelay: 68 temperature: 299.9999 spectrumSize: 2048,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: roesyphpr.2 spectralWidth: 8.61840835194996,8.59987414044039 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0008119999999999999 frequencyOffset: 2350.610999997116,2350.610999997116 originFrequency: 500.132350611,500.132350611 pulseStrength90: 31250 experimentNumber: 200 acquisitionScheme: States-TPPI linearPredictionBin: 0,528 lpNumberOfCoefficients: 0,80 windowMultiplicationMode: 4,4 date: 2022-07-25T20:39:22.000Z isFt: false name: of_20220725_DT1/202 phc0: -72.85617,91.89803 phc1: 2.398018,-180 type: NMR FID DECIM: 4000 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: 0.00010000000000000002 isComplex: true probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 300.0038 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 digitalFilter: 76 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: noesygpph spectralWidth: 9.99735368824196,9.99735368824196 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0007000000000000001 frequencyOffset: 2350.6119999865405,2350.6119999865405 originFrequency: 500.132350612,500.132350612 pulseStrength90: 31250 experimentNumber: 202 acquisitionScheme: TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4 date: 2022-07-25T20:39:22.000Z isFt: true name: of_20220725_DT1/202 phc0: -72.85617,91.89803 phc1: 2.398018,-180 type: NMR Spectrum DECIM: 4000 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: 1.4281933840345657 isComplex: false probeName: Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 300.0038 spectrumSize: 1024,1024 baseFrequency: 500.13,500.13 fieldStrength: 11.746350827011339 numberOfScans: 16 pulseSequence: noesygpph spectralWidth: 9.99735368824196,9.99735368824196 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0007000000000000001 frequencyOffset: 2350.6119999865405,2350.6119999865405 originFrequency: 500.132350612,500.132350612 pulseStrength90: 31250 experimentNumber: 202 acquisitionScheme: TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 4,4

Chemical Information

molecular Image
InChI InChI=1S/C20H30O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,17-18,21H,6,9-10,12H2,1-5H3
SMILES CC(C)C1=CC=C2C(=C1)C(O)CC1C(C)(C)CCCC21C
InChI Key JMYBTVXXLMTVKS-UHFFFAOYSA-N
Molecular Formula C20H30O
Exact Mass 286.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p56.s314.d1815
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1815
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
  • 1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
    • 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 : Z168379_0001 (CP2.1 TCI 500S2 H-C/N-D-05 Z XT)

    Temperature : 299.9999 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : roesyphpr.2

    Spectral Width : [8.61840835194996, 8.59987414044039]

    number of data points : 8 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    46705488 PubChem
    70098227 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.