Dataset

Kaempferol annotated NMR 400 MHz DMSOd6 data[HSQC.jdf]

NMR data for 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/B4IHJ7, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
SMILES O=C1C(O)=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12
InChI Key IYRMWMYZSQPJKC-UHFFFAOYSA-N
Molecular Formula C15H10O6
Exact Mass 286.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s216.d1181
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1181
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
  • 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe : 2774

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqc_dec_en.jxp

    Spectral Width : [13.761894815973884, 170.1050644511075]

    number of data points : 4096 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB01852 drugbank
    CHEBI:28499 chebi
    LMPK12110003 lipidmaps
    KMP rcsb_pdb
    CHEMBL150 chembl
    18817 surechembl
    29378805 surechembl
    5280863 pubchem
    731P2LE49E fdasrs
    11052 gtopdb
    PD000231 probes_and_drugs
    EJEPOA CCDC
    243651 brenda
    35794 brenda
    408 brenda
    43511 brenda
    62438 brenda
    7628 brenda
    HMDB0005801 hmdb
    12612 bindingdb
    12619 bindingdb
    12626 bindingdb
    12640 bindingdb
    128650 bindingdb
    164805 bindingdb
    171930 bindingdb
    171967 bindingdb
    200578 bindingdb
    294228 bindingdb
    373992 bindingdb
    390059 bindingdb
    422033 bindingdb
    422034 bindingdb
    42506 bindingdb
    48717 bindingdb
    50001049 bindingdb
    50041518 bindingdb
    50049731 bindingdb
    50141420 bindingdb
    50153600 bindingdb
    50154703 bindingdb
    50171038 bindingdb
    50171812 bindingdb
    50263180 bindingdb
    50287414 bindingdb
    50287422 bindingdb
    50333264 bindingdb
    50379668 bindingdb
    50379670 bindingdb
    50379686 bindingdb
    50401722 bindingdb
    50410890 bindingdb
    50416200 bindingdb
    50424904 bindingdb
    50424909 bindingdb
    50432449 bindingdb
    50432537 bindingdb
    50432591 bindingdb
    50432657 bindingdb
    50432715 bindingdb
    50447124 bindingdb
    50497694 bindingdb
    50514595 bindingdb
    50524502 bindingdb
    50524503 bindingdb
    50544041 bindingdb
    50563339 bindingdb
    50593728 bindingdb
    50593729 bindingdb
    50593745 bindingdb
    50598487 bindingdb
    50611048 bindingdb
    50617627 bindingdb
    50627918 bindingdb
    50640494 bindingdb
    50640508 bindingdb
    50714540 bindingdb
    50747004 bindingdb
    50774873 bindingdb
    50819716 bindingdb
    50837969 bindingdb
    50838008 bindingdb
    50852119 bindingdb
    50871051 bindingdb
    50872409 bindingdb
    50874399 bindingdb
    50874410 bindingdb
    50903919 bindingdb
    50903927 bindingdb
    50906924 bindingdb
    50925155 bindingdb
    51026643 bindingdb
    51037783 bindingdb
    51054792 bindingdb
    51063717 bindingdb
    51090374 bindingdb
    51105790 bindingdb
    51127660 bindingdb
    51136754 bindingdb
    51136794 bindingdb
    51168139 bindingdb
    51168144 bindingdb
    51168151 bindingdb
    51170741 bindingdb
    51173707 bindingdb
    51173722 bindingdb
    51184038 bindingdb
    51186114 bindingdb
    51186250 bindingdb
    51189186 bindingdb
    51189256 bindingdb
    51221154 bindingdb
    51267053 bindingdb
    51267074 bindingdb
    51267897 bindingdb
    51272076 bindingdb
    51322707 bindingdb
    51322712 bindingdb
    51331364 bindingdb
    51336642 bindingdb
    51347516 bindingdb
    51489520 bindingdb
    51516786 bindingdb
    51516790 bindingdb
    51517138 bindingdb
    51517147 bindingdb
    51517151 bindingdb
    51528657 bindingdb
    51536890 bindingdb
    51557079 bindingdb
    51557952 bindingdb
    51557959 bindingdb
    51571959 bindingdb
    51572014 bindingdb
    Molport-001-741-568 molport
    The data in this table is sourced from UniChem at EBI.