Dataset

epigallocatechin_sy20033a_dmso[5]

This dataset contains NMR spectra obtained for the sample -epigallocatechin_sy20033a_dmso Nucleus: 1H NMR Solvent: DMSO NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1521 Observed Frequency: 600.17 Magnetic Field Strength: 14.095949772463316 Number of Scans: 32 NMR Pulse Sequence: zg30 Spectral Width: 18.0322645968923 Number of Data Points: 65536 Relaxation Delay: 1 Observed Frequency: 600.17480136 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.1501 Observed Frequency: 150.912867 Magnetic Field Strength: 14.09380291808325 Number of Scans: 5120 NMR Pulse Sequence: zgpg30 Spectral Width: 240.060784419765 Number of Data Points: 65536 Relaxation Delay: 2 Observed Frequency: 150.92795829 Nucleus: 13C NMR Solvent: DMSO NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: dept Temperature: 298.1443 Observed Frequency: 150.912867 Magnetic Field Strength: 14.09380291808325 Number of Scans: 640 NMR Pulse Sequence: deptsp135 Spectral Width: 180.048288777455 Number of Data Points: 131072 Relaxation Delay: 2 Observed Frequency: 150.92569459 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: noesy Temperature: 298.1495 Observed Frequency: 600.17,600.17 Magnetic Field Strength: 14.095949772463316 Number of Scans: 16 NMR Pulse Sequence: noesygpph Spectral Width: 12.0157601985357,12.0042176815342 Number of Data Points: 2048,256 Relaxation Delay: 2 Observed Frequency: 600.17330093,600.17330093 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: hsqc Temperature: 298.2162 Observed Frequency: 600.17,150.912867 Magnetic Field Strength: 14.095949772463316 Number of Scans: 8 NMR Pulse Sequence: hsqcedetgpsisp2.2 Spectral Width: 12.0157601985357,161.605772054076 Number of Data Points: 1730,256 Relaxation Delay: 1.5 Observed Frequency: 600.17330093,150.92433638 Nucleus: 1H,13C NMR Solvent: DMSO NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: hmbc Temperature: 298.0693 Observed Frequency: 600.17,150.912867 Magnetic Field Strength: 14.095949772463316 Number of Scans: 16 NMR Pulse Sequence: hmbcgpndqf Spectral Width: 14.0251157238603,240.057183926836 Number of Data Points: 4096,256 Relaxation Delay: 1.5 Observed Frequency: 600.17390111,150.93022198 Nucleus: 1H,1H NMR Solvent: DMSO NMR Probe: Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z) NMR Pulse Sequence: cosy Temperature: 298.149 Observed Frequency: 600.17,600.17 Magnetic Field Strength: 14.095949772463316 Number of Scans: 8 NMR Pulse Sequence: cosygpmfqf Spectral Width: 12.0157601985357,12.0042176815342 Number of Data Points: 4096,256 Relaxation Delay: 2 Observed Frequency: 600.17330093,600.17330093

Chemical Information

Molecular Image
InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1
SMILES OC1=CC(O)=C2C[C@H](O)[C@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1
InChI Key XMOCLSLCDHWDHP-WFASDCNBSA-N
Exact Mass 306.270 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p171.s1883.d8073
License URL
Source https://nmrxiv.org/D8073
Version
Author Kulić Ž, Steiner VJN, Butterer A.
Maintainer
Language english
MetadataPublished 2026-05-11T09:10:00.000000Z
Related Molecule
  • (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : DMSO

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

    NMR spectrum by dimensionality : 2

    NMR probe : Z814601_0138 (PA BBI 600S3 H-BB-D-05 Z)

    Temperature : 298.1495 K

    magnetic field strength : 14.095949772463316 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [12.0157601985357, 12.0042176815342]

    number of data points : [2048, 256] points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:71227 chebi
    CHEMBL130415 chembl
    1972938 surechembl
    10425234 pubchem
    ACEREJ CCDC
    214293 brenda
    Molport-001-740-311 molport
    50135171 bindingdb
    The data in this table is sourced from UniChem at EBI.