Dataset

Isoquercitrin 400 MHz in DMSOd6 NMR data[Isoquercitrin_3060ug200uL_DMSOd6_HMBC_400MHz_Jeol.jdf]

NMR data of isoquercitrin in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/XVM6GM, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
SMILES O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC(O)=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key OVSQVDMCBVZWGM-QSOFNFLRSA-N
Molecular Formula C21H20O12
Exact Mass 464.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s225.d1288
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1288
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : ghmbcad_auto.jxp

    Spectral Width : [18.74521883806515, 250.19477286470737]

    number of data points : 2048 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB12665 drugbank
    CHEBI:68352 chebi
    LMPK12112086 lipidmaps
    HW2 rcsb_pdb
    CHEMBL250450 chembl
    181306 surechembl
    29349832 surechembl
    29354754 surechembl
    5280804 pubchem
    6HN2PC637T fdasrs
    PD002964 probes_and_drugs
    15801 brenda
    17635 brenda
    249131 brenda
    249134 brenda
    259767 brenda
    4048 brenda
    49388 brenda
    49389 brenda
    4984 brenda
    56650 brenda
    56778 brenda
    5785 brenda
    60676 brenda
    66051 brenda
    66580 brenda
    HMDB0037362 hmdb
    294216 bindingdb
    395939 bindingdb
    395959 bindingdb
    Molport-001-740-247 molport
    The data in this table is sourced from UniChem at EBI.