Dataset

(-)-Carvone.cosy

This dataset contains NMR spectra obtained for the sample -(-)-Carvone date: 2009-03-15T11:37:31.000Z isFt: false name: (-)-Carvone/1 phc0: 108.9684 phc1: 4 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.000156 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: 1d groupDelay: -1 temperature: 300 spectrumSize: 16384 baseFrequency: 399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 8 pulseSequence: zg spectralWidth: 8.0137541185411 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.000156 frequencyOffset: 1399.832000004153 originFrequency: 399.953399832 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2009-03-15T13:04:16.000Z isFt: false name: (-)-Carvone/2 phc0: 177.0506 phc1: -26.6 type: NMR FID DECIM: 6 aqMod: 1 isFid: true tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.00002264999999999998 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: aptjmod groupDelay: -1 temperature: 300 spectrumSize: 131072 baseFrequency: 100.56801 digitalFilter: 59.08333333333333 fieldStrength: 9.391509674744551 numberOfScans: 2048 pulseSequence: aptsp.ber spectralWidth: 219.480044788928 numberOfPoints: 2 relaxationTime: 1 acquisitionTime: 0.00002264999999999998 frequencyOffset: 10861.345080002138 originFrequency: 100.57887134508 pulseStrength90: 17857.14285714286 experimentNumber: 2 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2009-03-15T13:04:53.000Z isFt: false name: (-)-Carvone/3 phc0: 61.43771,271.2585 phc1: 16.8,-36 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.0001559999999999998 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: cosygpmfph spectralWidth: 8.01375411854111,7.99965216760462 numberOfPoints: 4 relaxationTime: 3 acquisitionTime: 0.0004679999999999994 frequencyOffset: 1399.832000004153,1399.832000004153 originFrequency: 399.953399832,399.953399832 pulseStrength90: 25000 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2009-03-15T13:34:02.000Z isFt: false name: (-)-Carvone/4 phc0: -42.21044,89.96407 phc1: 6.825,-182 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 0.0001559999999999998 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 399.952,399.952 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 8 pulseSequence: noesygpph spectralWidth: 8.01375411854111,7.99965216760462 numberOfPoints: 5 relaxationTime: 2 acquisitionTime: 0.0006239999999999992 frequencyOffset: 1399.832000004153,1399.832000004153 originFrequency: 399.953399832,399.953399832 pulseStrength90: 25000 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2009-03-15T16:02:00.000Z isFt: false name: (-)-Carvone/5 phc0: -254.7574,-293.3818 phc1: -256.4,432.3 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0001559999999999998 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56801 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 2 pulseSequence: hsqcedetgp spectralWidth: 8.01375411854111,169.960251038654 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.0003119999999999996 frequencyOffset: 1399.832000004153,8548.280849993262 originFrequency: 399.953399832,100.57655828085 pulseStrength90: 25000 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2009-03-15T16:22:19.000Z isFt: false name: (-)-Carvone/6 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.000156 isComplex: true probeName: 5 mm TBI 1H-BB-D Z-GRD Z5627/001 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 399.952,100.56801 digitalFilter: 72.125 fieldStrength: 9.3935106991479 numberOfScans: 4 pulseSequence: hmbcetgpl2nd spectralWidth: 8.0137541185411,219.965620109257 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.000624 frequencyOffset: 1399.832000004153,10861.345080002138 originFrequency: 399.953399832,100.57887134508 pulseStrength90: 25000 experimentNumber: 6 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4

Chemical Information

molecular Image
InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
SMILES C=C(C)[C@H]1CC=C(C)C(=O)C1
InChI Key ULDHMXUKGWMISQ-SECBINFHSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p74.s604.d3216
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D3216
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 21:21:16
Related Molecule
  • (5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 300 K

    irradiation frequency : 399.952 MHz , 399.952 MHz

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosygpmfph

    Spectral Width : 8.01375411854111 , 7.99965216760462

    number of data points : 4 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    J15.688D Nikkaji
    92864 Brenda
    CARVONE, (-)- rxnorm
    RERXIV CCDC
    LMPR0102090007 LipidMaps
    60000005 NMRShiftDB
    DTXSID7041413 EPA CompTox Dashboard
    CHEMBL2229268 ChEMBL
    439570 PubChem
    15400 ChEBI
    C01767 KEGG Ligand
    MCULE-7861636306 Mcule
    MCULE-7452592467 Mcule
    HMDB0035089 Human Metabolome Database
    15400 Rhea
    CB1733358 ChemicalBook
    218054 Brenda
    MTBLC15400 Metabolights
    21416 Brenda
    6400 Brenda
    18736 Brenda
    174965 Brenda
    ZINC000014588455 ZINC
    479791 eMolecules
    15315435 PubChem: Thomson Pharma
    16129891 PubChem: Thomson Pharma
    07V PDBe
    5TO7X34D3D FDA SRS
    SCHEMBL230994 SureChEMBL
    260113 Brenda
    The data in this table is sourced from UniChem at EBI.