Dataset

Luteolin 400 MHz in DMSOd6 NMR data[Luteolin_3120ug200uL_DMSOd6_COSY_400MHz_Jeol.jdf]

NMR data of luteolin 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 Royal Probe) (2019-10-06)

https://doi.org/10.7910/DVN/AQY4CX, Harvard Dataverse, V1

Chemical Information

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s214.d1155
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1155
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-dihydroxychromen-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 : 5120 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    DB15584 drugbank
    CHEBI:15864 chebi
    LMPK12110006 lipidmaps
    LU2 rcsb_pdb
    CHEMBL151 chembl
    20426 surechembl
    29352380 surechembl
    29376494 surechembl
    30045580 surechembl
    5280445 pubchem
    KUX1ZNC9J2 fdasrs
    5215 gtopdb
    PD010790 probes_and_drugs
    OJEQUP CCDC
    10540 brenda
    165115 brenda
    176827 brenda
    24333 brenda
    436 brenda
    48908 brenda
    56860 brenda
    HMDB0005800 hmdb
    100216 bindingdb
    101956 bindingdb
    1074167 bindingdb
    110908 bindingdb
    12609 bindingdb
    12616 bindingdb
    12623 bindingdb
    12637 bindingdb
    128645 bindingdb
    171941 bindingdb
    171977 bindingdb
    239471 bindingdb
    239710 bindingdb
    293058 bindingdb
    294237 bindingdb
    390056 bindingdb
    40514 bindingdb
    413534 bindingdb
    413544 bindingdb
    413555 bindingdb
    413566 bindingdb
    420239 bindingdb
    422032 bindingdb
    42510 bindingdb
    48718 bindingdb
    50001038 bindingdb
    50041517 bindingdb
    50049730 bindingdb
    50101086 bindingdb
    50101131 bindingdb
    50101137 bindingdb
    50111172 bindingdb
    50146937 bindingdb
    50146940 bindingdb
    50153587 bindingdb
    50263176 bindingdb
    50271293 bindingdb
    50277994 bindingdb
    50368386 bindingdb
    50384994 bindingdb
    50389027 bindingdb
    50389036 bindingdb
    50410891 bindingdb
    50416195 bindingdb
    50432459 bindingdb
    50432542 bindingdb
    50432655 bindingdb
    50432713 bindingdb
    50436123 bindingdb
    50504137 bindingdb
    50509714 bindingdb
    50524201 bindingdb
    50557530 bindingdb
    50557531 bindingdb
    50558184 bindingdb
    50563334 bindingdb
    50565873 bindingdb
    50593712 bindingdb
    50593722 bindingdb
    50593741 bindingdb
    50598490 bindingdb
    50609251 bindingdb
    50628349 bindingdb
    50640485 bindingdb
    50640499 bindingdb
    50646820 bindingdb
    50654899 bindingdb
    50689893 bindingdb
    50774866 bindingdb
    50781336 bindingdb
    50789609 bindingdb
    50789618 bindingdb
    50789808 bindingdb
    50832718 bindingdb
    50837962 bindingdb
    50837966 bindingdb
    50837973 bindingdb
    50837979 bindingdb
    50837988 bindingdb
    50837992 bindingdb
    50837993 bindingdb
    50840306 bindingdb
    50871054 bindingdb
    50872405 bindingdb
    50872425 bindingdb
    50872426 bindingdb
    50888335 bindingdb
    50903923 bindingdb
    50903931 bindingdb
    50906925 bindingdb
    50907193 bindingdb
    50912343 bindingdb
    50912344 bindingdb
    50937440 bindingdb
    50937455 bindingdb
    50937468 bindingdb
    50943523 bindingdb
    50943544 bindingdb
    50943561 bindingdb
    50943575 bindingdb
    50943589 bindingdb
    50965810 bindingdb
    50965860 bindingdb
    50985322 bindingdb
    50985334 bindingdb
    50991389 bindingdb
    51017258 bindingdb
    51017267 bindingdb
    51026408 bindingdb
    51048195 bindingdb
    51048197 bindingdb
    51054794 bindingdb
    51057203 bindingdb
    51057213 bindingdb
    51057223 bindingdb
    51070734 bindingdb
    51070736 bindingdb
    51088568 bindingdb
    51088572 bindingdb
    51111348 bindingdb
    51111349 bindingdb
    51127678 bindingdb
    51168148 bindingdb
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    51168182 bindingdb
    51173742 bindingdb
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    51174268 bindingdb
    51175514 bindingdb
    51184016 bindingdb
    51184088 bindingdb
    51186102 bindingdb
    51189249 bindingdb
    51193054 bindingdb
    51216147 bindingdb
    51216155 bindingdb
    51216158 bindingdb
    51257543 bindingdb
    51267061 bindingdb
    51267078 bindingdb
    51267935 bindingdb
    51272148 bindingdb
    51322702 bindingdb
    51322727 bindingdb
    51331366 bindingdb
    51347512 bindingdb
    51368451 bindingdb
    51370710 bindingdb
    51370715 bindingdb
    51383615 bindingdb
    51508791 bindingdb
    51508803 bindingdb
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    51514250 bindingdb
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    51514291 bindingdb
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    51517105 bindingdb
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    868607 bindingdb
    868727 bindingdb
    98529 bindingdb
    Molport-000-706-683 molport
    The data in this table is sourced from UniChem at EBI.