Dataset

Apigenin annotated NMR 400MHz DMSOd6 data[COSY.jdf]

NMR data for Apiginenin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC Spin parameters for 1H and chemical shifts of carbon Attributed 1H, 13C spectra

https://doi.org/10.7910/DVN/E5TGKA, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
SMILES O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key KZNIFHPLKGYRTM-UHFFFAOYSA-N
Molecular Formula C15H10O5
Exact Mass 270.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s187.d830
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D830
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
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width : [13.761894815973884, 11.000800429903302]

    number of data points : 1280 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB07352 drugbank
    CHEBI:18388 chebi
    LMPK12110005 lipidmaps
    AGI rcsb_pdb
    CHEMBL28 chembl
    19428 surechembl
    29351464 surechembl
    5280443 pubchem
    4136 gtopdb
    PD002200 probes_and_drugs
    JINJEZ CCDC
    15568 brenda
    223510 brenda
    48200 brenda
    48201 brenda
    515 brenda
    56859 brenda
    9939 brenda
    7V515PI7F6 fdasrs
    HMDB0002124 hmdb
    1074366 bindingdb
    1169583 bindingdb
    12608 bindingdb
    12615 bindingdb
    12622 bindingdb
    12636 bindingdb
    128644 bindingdb
    171942 bindingdb
    171978 bindingdb
    178757 bindingdb
    178761 bindingdb
    19571 bindingdb
    272299 bindingdb
    294212 bindingdb
    390061 bindingdb
    395935 bindingdb
    395955 bindingdb
    413533 bindingdb
    413543 bindingdb
    413554 bindingdb
    413565 bindingdb
    48714 bindingdb
    50001052 bindingdb
    50001185 bindingdb
    50049726 bindingdb
    50051929 bindingdb
    50051939 bindingdb
    50074134 bindingdb
    50074135 bindingdb
    50080088 bindingdb
    50080095 bindingdb
    50101057 bindingdb
    50101102 bindingdb
    50101129 bindingdb
    50153599 bindingdb
    50153611 bindingdb
    50154698 bindingdb
    50171799 bindingdb
    50236871 bindingdb
    50236879 bindingdb
    50263174 bindingdb
    50271285 bindingdb
    50277993 bindingdb
    50278004 bindingdb
    50278005 bindingdb
    50365566 bindingdb
    50389026 bindingdb
    50389035 bindingdb
    50409419 bindingdb
    50416196 bindingdb
    50419123 bindingdb
    50459411 bindingdb
    50514596 bindingdb
    50529879 bindingdb
    50529880 bindingdb
    50557532 bindingdb
    50557534 bindingdb
    50559368 bindingdb
    50563342 bindingdb
    50565878 bindingdb
    50593727 bindingdb
    50593732 bindingdb
    50593750 bindingdb
    50598488 bindingdb
    50627915 bindingdb
    50640484 bindingdb
    50640498 bindingdb
    50654898 bindingdb
    50742039 bindingdb
    50742045 bindingdb
    50742326 bindingdb
    50746914 bindingdb
    50746970 bindingdb
    50781308 bindingdb
    50789613 bindingdb
    50825717 bindingdb
    50825736 bindingdb
    50827186 bindingdb
    50837970 bindingdb
    50870580 bindingdb
    50871045 bindingdb
    50872404 bindingdb
    50874405 bindingdb
    50874411 bindingdb
    50875322 bindingdb
    50881094 bindingdb
    50888357 bindingdb
    50893945 bindingdb
    50903918 bindingdb
    50903926 bindingdb
    50906926 bindingdb
    50912797 bindingdb
    50965809 bindingdb
    50965859 bindingdb
    50968741 bindingdb
    50985317 bindingdb
    50985349 bindingdb
    51026642 bindingdb
    51037761 bindingdb
    51054795 bindingdb
    51057204 bindingdb
    51057214 bindingdb
    51057224 bindingdb
    51088563 bindingdb
    51105789 bindingdb
    51113323 bindingdb
    51127661 bindingdb
    51149158 bindingdb
    51158872 bindingdb
    51167003 bindingdb
    51168136 bindingdb
    51168179 bindingdb
    51168197 bindingdb
    51169989 bindingdb
    51169998 bindingdb
    51173732 bindingdb
    51173736 bindingdb
    51175527 bindingdb
    51186119 bindingdb
    51188695 bindingdb
    51188697 bindingdb
    51188698 bindingdb
    51189187 bindingdb
    51189255 bindingdb
    51189267 bindingdb
    51189271 bindingdb
    51193039 bindingdb
    51216144 bindingdb
    51216145 bindingdb
    51216148 bindingdb
    51216150 bindingdb
    51221147 bindingdb
    51221157 bindingdb
    51235764 bindingdb
    51243582 bindingdb
    51267054 bindingdb
    51267062 bindingdb
    51267923 bindingdb
    51272078 bindingdb
    51281435 bindingdb
    51310591 bindingdb
    51322711 bindingdb
    51322729 bindingdb
    51370708 bindingdb
    51373696 bindingdb
    51373710 bindingdb
    51476095 bindingdb
    51483346 bindingdb
    51483375 bindingdb
    51488311 bindingdb
    51488331 bindingdb
    51508790 bindingdb
    51508802 bindingdb
    51517032 bindingdb
    51517091 bindingdb
    51525593 bindingdb
    51525599 bindingdb
    51528646 bindingdb
    51536869 bindingdb
    51540363 bindingdb
    51540364 bindingdb
    51546017 bindingdb
    51555453 bindingdb
    51571955 bindingdb
    51572012 bindingdb
    765793 bindingdb
    868615 bindingdb
    Molport-001-740-354 molport
    The data in this table is sourced from UniChem at EBI.