Dataset

Classics_a-Thujon[4]

This dataset contains NMR spectra obtained for the sample -Classics_a-Thujon date: 2006-08-22T15:28:35.000Z isFt: false name: Classics_a-Thujon/1 phc0: 118.2114 phc1: -1.6 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.5.b.101 pl 8 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: zg spectralWidth: 3.43332541379168 numberOfPoints: 26 relaxationTime: 1 acquisitionTime: 0.005200000000000012 frequencyOffset: 980.2099999660641 originFrequency: 700.15098021 pulseStrength90: 31250 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T15:28:35.000Z isFt: true name: Classics_a-Thujon/1 phc0: 118.2114 phc1: -1.6 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.5.b.101 pl 8 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.1373330165516672 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 65536 baseFrequency: 700.15 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: zg spectralWidth: 3.43332541379168 numberOfPoints: 26 relaxationTime: 1 acquisitionTime: 0.005200000000000012 frequencyOffset: 980.2099999660641 originFrequency: 700.15098021 pulseStrength90: 31250 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T15:33:51.000Z isFt: false name: Classics_a-Thujon/2 phc0: 107.324 phc1: 14 type: NMR FID DECIM: 4 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000011799999999999984 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 300 spectrumSize: 131072 baseFrequency: 176.052858 digitalFilter: 66.625 fieldStrength: 16.440636731038314 numberOfScans: 64 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 23 relaxationTime: 2 acquisitionTime: 0.00025959999999999964 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T15:33:51.000Z isFt: true name: Classics_a-Thujon/2 phc0: 107.324 phc1: 14 type: NMR Spectrum DECIM: 4 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 10.938865829120182 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: apt groupDelay: -1 temperature: 300 spectrumSize: 131072 baseFrequency: 176.052858 fieldStrength: 16.440636731038314 numberOfScans: 64 pulseSequence: aptsp.ber spectralWidth: 240.655048240644 numberOfPoints: 23 relaxationTime: 2 acquisitionTime: 0.00025959999999999964 frequencyOffset: 20246.078670027146 originFrequency: 176.07310407867 pulseStrength90: 20000 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2006-08-22T15:34:38.000Z isFt: false name: Classics_a-Thujon/3 phc0: -86.82696,-19.46016 phc1: 16.2,26 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: cosydfetgp.1 spectralWidth: 3.43332541379168,3.43208788210343 numberOfPoints: 7 relaxationTime: 3 acquisitionTime: 0.0012480000000000028 frequencyOffset: 980.2099999660641,980.2099999660641 originFrequency: 700.15098021,700.15098021 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T15:34:38.000Z isFt: true name: Classics_a-Thujon/3 phc0: -86.82696,-19.46016 phc1: 16.2,26 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.5722209022986133 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 4 pulseSequence: cosydfetgp.1 spectralWidth: 3.43332541379168,3.43208788210343 numberOfPoints: 7 relaxationTime: 3 acquisitionTime: 0.0012480000000000028 frequencyOffset: 980.2099999660641,980.2099999660641 originFrequency: 700.15098021,700.15098021 pulseStrength90: 31250 experimentNumber: 3 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T17:17:34.000Z isFt: false name: Classics_a-Thujon/4 phc0: -113.8897,90.71953 phc1: -0.6000004,-188.8 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 3.43332541379168,3.4279692118981 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0027040000000000063 frequencyOffset: 980.2099999660641,980.2099999660641 originFrequency: 700.15098021,700.15098021 pulseStrength90: 31250 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T17:17:34.000Z isFt: true name: Classics_a-Thujon/4 phc0: -113.8897,90.71953 phc1: -0.6000004,-188.8 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.2641019549070523 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 700.15,700.15 fieldStrength: 16.44413958677142 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 3.43332541379168,3.4279692118981 numberOfPoints: 14 relaxationTime: 2 acquisitionTime: 0.0027040000000000063 frequencyOffset: 980.2099999660641,980.2099999660641 originFrequency: 700.15098021,700.15098021 pulseStrength90: 31250 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T16:34:28.000Z isFt: false name: Classics_a-Thujon/5 phc0: -81.5078,184.8998 phc1: 9.599999,-6.400002 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcetgpsp spectralWidth: 3.43332541379168,49.9994883628853 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0008320000000000019 frequencyOffset: 980.2099999660641,5281.58574002191 originFrequency: 700.15098021,176.05813958574 pulseStrength90: 31250 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-22T16:34:28.000Z isFt: true name: Classics_a-Thujon/5 phc0: -81.5078,184.8998 phc1: 9.599999,-6.400002 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.85833135344792 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hsqcetgpsp spectralWidth: 3.43332541379168,49.9994883628853 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0008320000000000019 frequencyOffset: 980.2099999660641,5281.58574002191 originFrequency: 700.15098021,176.05813958574 pulseStrength90: 31250 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2006-08-23T07:21:53.000Z isFt: false name: Classics_a-Thujon/6 phc0: -97.1078,0 phc1: 9.599999,0 type: NMR FID DECIM: 64 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00020800000000000048 isComplex: true probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 digitalFilter: 72.375 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hmbcgpl2ndqf spectralWidth: 3.43332541379168,239.639626096168 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0014560000000000033 frequencyOffset: 980.2099999660641,20246.078670027146 originFrequency: 700.15098021,176.07310407867 pulseStrength90: 31250 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2006-08-23T07:21:53.000Z isFt: true name: Classics_a-Thujon/6 phc0: -97.1078,0 phc1: 9.599999,0 type: NMR Spectrum DECIM: 64 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 3.6.5 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.49047505911309713 isComplex: false probeName: 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,512 baseFrequency: 700.15,176.052858 fieldStrength: 16.44413958677142 numberOfScans: 2 pulseSequence: hmbcgpl2ndqf spectralWidth: 3.43332541379168,239.639626096168 numberOfPoints: 8 relaxationTime: 2 acquisitionTime: 0.0014560000000000033 frequencyOffset: 980.2099999660641,20246.078670027146 originFrequency: 700.15098021,176.07310407867 pulseStrength90: 31250 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
SMILES CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2
InChI Key USMNOWBWPHYOEA-MRTMQBJTSA-N
Molecular Formula C10H16O
Exact Mass 152.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s581.d3115
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3115
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17T10:08:04.000000Z
Related Molecule
  • (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 300 K

    magnetic field strength : 16.44413958677142 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [3.43332541379168, 3.4279692118981]

    number of data points : 14 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    59573-80-7 ACToR
    PD048331 ProbesDrugs
    76231-76-0 ACToR
    R0SQ9G0DU5 FDA SRS
    261491 PubChem
    16093344 PubChem: Thomson Pharma
    494536 eMolecules
    SCHEMBL122447 SureChEMBL
    MTBLC9577 Metabolights
    90202 Brenda
    ZINC000004098408 ZINC
    HMDB0036115 Human Metabolome Database
    9577 ChEBI
    CHEMBL1444078 ChEMBL
    C09906 KEGG Ligand
    CB2418953 ChemicalBook
    J6.432G Nikkaji
    HY-121618 MedChemExpress
    40265319 NMRShiftDB
    103968 Brenda
    DTXSID3026148 EPA CompTox Dashboard
    ZURSOX CCDC
    5344 Guide to Pharmacology
    LMPR0102120019 LipidMaps
    The data in this table is sourced from UniChem at EBI.