Dataset

Chamazulene.cosy

This dataset contains NMR spectra obtained for the sample -Chamazulene date: 2008-03-20T10:22:07.000Z isFt: true name: Chamazulene/1 phc0: 54.79976 phc1: -8.4 type: NMR FID DECIM: 32 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: proton groupDelay: -1 temperature: 300 spectrumSize: 16384 baseFrequency: 600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: zg spectralWidth: 10.0138089073298 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.0012479999999999991 frequencyOffset: 2820.611000061035 originFrequency: 600.132820611 pulseStrength90: 24752.475247524755 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2008-03-15T23:46:01.000Z isFt: true name: Chamazulene/2 phc0: 68.7127 phc1: 20.8 type: NMR FID DECIM: 4 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 10 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.000014400000000000003 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: apt groupDelay: -1 temperature: 300 spectrumSize: 32768 baseFrequency: 150.902749 digitalFilter: 66.625 fieldStrength: 14.092002289585412 numberOfScans: 4096 pulseSequence: aptsp.ber spectralWidth: 230.070686481855 numberOfPoints: 11 relaxationTime: 1 acquisitionTime: 0.00014400000000000003 frequencyOffset: 17052.010637002015 originFrequency: 150.919801010637 pulseStrength90: 18518.51851851852 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2008-03-15T23:46:32.000Z isFt: false name: Chamazulene/3 phc0: -179.3321,0 phc1: -5.2,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: cosy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: cosygpmfph spectralWidth: 10.0138089073298,9.99878669174724 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00016639999999999987 frequencyOffset: 2820.611000061035,2820.611000061035 originFrequency: 600.132820611,600.132820611 pulseStrength90: 23809.52380952381 experimentNumber: 3 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2008-03-16T02:17:56.000Z isFt: false name: Chamazulene/5 phc0: -147.6524,-11.79688 phc1: 12,28 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hsqc groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 8 pulseSequence: hsqcetgpsp spectralWidth: 10.0138089073298,169.903042289205 numberOfPoints: 3 relaxationTime: 1 acquisitionTime: 0.00016639999999999987 frequencyOffset: 2820.611000061035,12826.738764999845 originFrequency: 600.132820611,150.915635738765 pulseStrength90: 23809.52380952381 experimentNumber: 5 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4 date: 2008-03-16T02:59:18.000Z isFt: false name: Chamazulene/6 phc0: -179.3321,0 phc1: -5.2,0 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999994 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: hmbc groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,150.902809 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 16 pulseSequence: hmbcgpl2ndqf spectralWidth: 10.0138089073298,169.903042289205 numberOfPoints: 3 relaxationTime: 2 acquisitionTime: 0.00016639999999999987 frequencyOffset: 2820.611000061035,12826.738764999845 originFrequency: 600.132820611,150.915635738765 pulseStrength90: 23809.52380952381 experimentNumber: 6 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 3,4 date: 2008-03-22T13:38:20.000Z isFt: false name: Chamazulene/4 phc0: -27.69616,88.61367 phc1: -12,-174.8 type: NMR FID DECIM: 32 aqMod: 3 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.6.0 DSPFVS: 12 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.00008319999999999992 isComplex: true probeName: 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001 experiment: noesy groupDelay: -1 temperature: 300 spectrumSize: 1024,1024 baseFrequency: 600.13,600.13 digitalFilter: 72.125 fieldStrength: 14.095010340939984 numberOfScans: 64 pulseSequence: noesyph spectralWidth: 10.0138089073298,9.99878669174724 numberOfPoints: 7 relaxationTime: 2 acquisitionTime: 0.0004991999999999996 frequencyOffset: 2820.611000061035,2820.611000061035 originFrequency: 600.132820611,600.132820611 pulseStrength90: 23809.52380952381 experimentNumber: 4 acquisitionScheme: States-TPPI linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,4

Chemical Information

molecular Image
InChI InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
SMILES CCC1=CC2=C(C)C=CC2=C(C)C=C1
InChI Key GXGJIOMUZAGVEH-UHFFFAOYSA-N
Molecular Formula C14H16
Exact Mass 184.280 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s259.d1508
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1508
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • 7-ethyl-1,4-dimethylazulene
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 300 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : cosygpmfph

    Spectral Width : [10.0138089073298, 9.99878669174724]

    number of data points : 3 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    DB15931 drugbank
    CHEBI:3573 chebi
    LMPR0103410002 lipidmaps
    CHEMBL495665 chembl
    180449 surechembl
    29562128 surechembl
    10719 pubchem
    PD143830 probes_and_drugs
    Z439UH6E5F fdasrs
    HMDB0036470 hmdb
    Molport-006-111-634 molport
    The data in this table is sourced from UniChem at EBI.