Dataset

Azulene.hmbc

This dataset contains NMR spectra obtained for the sample -Azulene isFt: false name: Azulene/12 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 192,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,1H reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0008208000000000008 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061, experiment: cosy groupDelay: -1,-1 temperature: 303,300 spectrumSize: 1024,1024 baseFrequency: 400.13,400.13 digitalFilter: 71.333333333 fieldStrength: 9.397691313082694 numberOfScans: 8,16 pulseSequence: cosygpqf,mlevtp spectralWidth: 1.52239779214904,1.52239779214904 numberOfPoints: 2 relaxationTime: 0.1 acquisitionTime: 0.0008208000000000008 frequencyOffset: 3129.799417990853,3129.799417990853 originFrequency: 400.133129799418,400.133129799418 pulseStrength90: 30864.1975308642 experimentNumber: 12 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3 isFt: false name: Azulene/13 phc0: 169.6577,0 phc1: -3.593591,0 type: NMR FID DECIM: 192,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0008208000000000008 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061,09 experiment: hsqc groupDelay: -1,-1 temperature: 303,300 spectrumSize: 1024,1024 baseFrequency: 400.13,100.612769 digitalFilter: 71.333333333 fieldStrength: 9.397691313082694 numberOfScans: 16,16 pulseSequence: hsqcedetgp,hxco spectralWidth: 1.52239779214904,165.639251554533 numberOfPoints: 2 relaxationTime: 0.7561664 acquisitionTime: 0.0008208000000000008 frequencyOffset: 3129.799417990853,7503.732756006798 originFrequency: 400.133129799418,100.620272732756 pulseStrength90: 30864.1975308642 experimentNumber: 13 acquisitionScheme: Echo-antiecho linearPredictionBin: 0,512 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 4,4 isFt: false name: Azulene/14 phc0: 0,0 phc1: 0,0 type: NMR FID DECIM: 192,1 aqMod: 3,2 isFid: true tdOff: 0,0 title: Parameter file, TopSpin 3.5.b.91 pl 7 DSPFVS: 12,0 nucleus: 1H,13C reverse: false,false solvent: CDCl3 dimension: 2 increment: 0.0008208000000000008 isComplex: true probeName: 5 mm Multinuclear inverse Z-grad Z8202/0061,09 experiment: hmbc groupDelay: -1,-1 temperature: 303,300 spectrumSize: 2048,1024 baseFrequency: 400.13,100.612769 digitalFilter: 71.333333333 fieldStrength: 9.397691313082694 numberOfScans: 32,16 pulseSequence: hmbcgpndqf, spectralWidth: 1.52239779214904,221.832681201688 numberOfPoints: 2 relaxationTime: 0.1 acquisitionTime: 0.0008208000000000008 frequencyOffset: 3129.799417990853,10044.782492997228 originFrequency: 400.133129799418,100.622813782493 pulseStrength90: 30864.1975308642 experimentNumber: 14 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,256 lpNumberOfCoefficients: 0,32 windowMultiplicationMode: 3,3

Chemical Information

molecular Image
InChI InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
SMILES C1=CC=C2C=CC=C2C=C1
InChI Key CUFNKYGDVFVPHO-UHFFFAOYSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p73.s601.d3204
License URL https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source https://nmrxiv.org/D3204
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24 15:27:59
Related Molecule
  • azulene
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm Multinuclear inverse Z-grad Z8202/0061 , 09

    Temperature : [303, 300] K

    irradiation frequency : 400.13 MHz , 100.612769 MHz

    magnetic field strength : 9.397691313082694 Tesla

    number of scans : [32, 16] scans

    nuclear magnetic resonance pulse sequence : hmbcgpndqf , None

    Spectral Width : 1.52239779214904 , 221.832681201688

    number of data points : 2 points

    relaxation time measurement : 0.1 seconds

    Data-Source Molecule ID Data-Source
    15170652 PubChem: Thomson Pharma
    275-51-4 ACToR
    PD157986 ProbesDrugs
    82R6M9MGLP FDA SRS
    479187 eMolecules
    CB2440183 ChemicalBook
    105502 Brenda
    MTBLC31249 Metabolights
    9231 PubChem
    10016513 NMRShiftDB
    MCULE-9439882903 Mcule
    SCHEMBL8463 SureChEMBL
    CHEMBL3272628 ChEMBL
    J39.308H Nikkaji
    HY-B0055 MedChemExpress
    AZLENE CCDC
    HMDB0248822 Human Metabolome Database
    ZINC000001570209 ZINC
    DTXSID2059770 EPA CompTox Dashboard
    31249 ChEBI
    C13392 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.