Dataset

SI_Outreach_4_2F_B_2nd_column_lime_05312024[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_4_2F_B_2nd_column_lime_05312024 date: 2024-05-31T20:42:34.000Z isFt: true name: SI_Outreach_4_2F_B_2nd_column_lime_05312024/1 phc0: -28.07561 phc1: 38.6059 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 4.998669471131275 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1515 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.00020000000000017524 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
SMILES CC(C)=CCC/C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2
InChI Key DBMJZOMNXBSRED-OQLLNIDSSA-N
Exact Mass 338.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s654.d3357
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3357
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1515 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9946778845251

    number of data points : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL1078442 ChEMBL
    ZINC000001658570 ZINC
    TUSQOQ CCDC
    J15.428H Nikkaji
    50310823 BindingDB
    70476 ChEBI
    HY-N2194 MedChemExpress
    5471349 PubChem
    JMU611YFRB FDA SRS
    SCHEMBL569529 SureChEMBL
    MTBLC70476 Metabolights
    CB2342865 ChemicalBook
    HJJ PDBe
    24460 Brenda
    DTXSID50897528 EPA CompTox Dashboard
    60064475 NMRShiftDB
    14802266 PubChem: Thomson Pharma
    7380-40-7 ACToR
    PD060933 ProbesDrugs
    474779 eMolecules
    The data in this table is sourced from UniChem at EBI.