Dataset

Isoquercitrin 400 MHz in DMSOd6 NMR data.2d

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 2023-12-21 14:26:13
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

    irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

    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
    CHEMBL250450 ChEMBL
    12015418 PubChem: Drugs of the Future
    C05623 KEGG Ligand
    SAM001246767 NIH Clinical Collection
    HW2 PDBe
    60005881 NMRShiftDB
    LMPK12112086 LipidMaps
    ISOQUERCETIN clinicaltrials
    ISOQUERCITRIN clinicaltrials
    249134 Brenda
    153265 BindingDB
    MCULE-2852848721 Mcule
    J263.910F Nikkaji
    249131 Brenda
    HY-N1445 MedChemExpress
    17635 Brenda
    SCHEMBL181306 SureChEMBL
    68352 ChEBI
    66051 Brenda
    5785 Brenda
    56778 Brenda
    60676 Brenda
    66580 Brenda
    4048 Brenda
    15801 Brenda
    4984 Brenda
    HMDB0037362 Human Metabolome Database
    CB6419347 ChemicalBook
    CB9419348 ChemicalBook
    ZINC000004096845 ZINC
    MTBLC68352 Metabolights
    DB12665 DrugBank
    56650 Brenda
    5280804 PubChem
    PD002964 ProbesDrugs
    259767 Brenda
    14809282 PubChem: Thomson Pharma
    LSM-5818 LINCS
    14858306 PubChem: Thomson Pharma
    6HN2PC637T FDA SRS
    485752 eMolecules
    The data in this table is sourced from UniChem at EBI.