Dataset

Chamazulene.apt

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 Info

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.d1507
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1507
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T16:05:44.561697
MetadataModified 2024-09-23T09:31:39.482429
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • 7-ethyl-1,4-dimethylazulene
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 300 K

    magnetic field strength : 14.092002289585412 Tesla

    number of scans : 4096 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 230.070686481855

    number of data points : 11 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CB9156807 ChemicalBook
    DB15931 DrugBank
    3573 ChEBI
    J9.436F Nikkaji
    LMPR0103410002 LipidMaps
    ZINC000000968466 ZINC
    DTXSID70200939 EPA CompTox Dashboard
    CHEMBL495665 ChEMBL
    C09633 KEGG Ligand
    HMDB0036470 Human Metabolome Database
    10719 PubChem
    SCHEMBL180449 SureChEMBL
    20213347 NMRShiftDB
    15042161 PubChem: Thomson Pharma
    PD143830 ProbesDrugs
    529-05-5 ACToR
    Z439UH6E5F FDA SRS
    31265310 eMolecules
    The data in this table is sourced from UniChem at EBI.