Dataset

Gossypol 600 MHz CDCl3 DMSOd6 NMR data[Gossypol_3650ug200uL_DMSOd6_1HNMR_600MHz_JDX.jdx]

NMR data of gossypol in DMSOd6 and CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 600MHz (Bruker 600MHz spectrometer with CryoProbe (CP DCH 600S3 C/H-D-05 Z) (2019-10-06)

https://doi.org/10.7910/DVN/5F7II0, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
SMILES CC1=CC2=C(C(O)=C1C1=C(O)C3=C(C=C1C)C(C(C)C)=C(O)C(O)=C3C=O)C(C=O)=C(O)C(O)=C2C(C)C
InChI Key QBKSWRVVCFFDOT-UHFFFAOYSA-N
Molecular Formula C30H30O8
Exact Mass 518.600 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s213.d1132
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1132
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
  • 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : zg

    Spectral Width :

    number of data points : 65536 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB13044 drugbank
    DB17379 drugbank
    CHEBI:28584 chebi
    LMPR0103330002 lipidmaps
    GO3 rcsb_pdb
    CHEMBL51483 chembl
    29355719 surechembl
    29798874 surechembl
    30260519 surechembl
    3939 surechembl
    3503 pubchem
    8DY2X8LXW4 fdasrs
    KAV15B369O fdasrs
    XNA7DR63CQ fdasrs
    4204 gtopdb
    PD000766 probes_and_drugs
    BEMLOU CCDC
    1825 brenda
    194493 brenda
    222906 brenda
    224658 brenda
    226489 brenda
    259761 brenda
    26565 brenda
    6331 brenda
    6332 brenda
    HMDB0040723 hmdb
    202222 bindingdb
    202257 bindingdb
    310323 bindingdb
    320206 bindingdb
    42264 bindingdb
    42272 bindingdb
    42280 bindingdb
    42288 bindingdb
    42297 bindingdb
    50015425 bindingdb
    50072528 bindingdb
    50072531 bindingdb
    50075781 bindingdb
    50075854 bindingdb
    50303404 bindingdb
    50304210 bindingdb
    50361877 bindingdb
    50361883 bindingdb
    50361887 bindingdb
    50361889 bindingdb
    50370878 bindingdb
    50383229 bindingdb
    50383237 bindingdb
    50389193 bindingdb
    50389194 bindingdb
    50429713 bindingdb
    50429721 bindingdb
    50453371 bindingdb
    50464099 bindingdb
    50506094 bindingdb
    50506097 bindingdb
    50515774 bindingdb
    50515777 bindingdb
    50521566 bindingdb
    50521583 bindingdb
    50521614 bindingdb
    50527940 bindingdb
    50527949 bindingdb
    50527958 bindingdb
    50527971 bindingdb
    50538679 bindingdb
    50538701 bindingdb
    50538705 bindingdb
    50606465 bindingdb
    50606466 bindingdb
    50606467 bindingdb
    50666647 bindingdb
    50706477 bindingdb
    50748600 bindingdb
    50748746 bindingdb
    50814982 bindingdb
    50847223 bindingdb
    50847250 bindingdb
    50851929 bindingdb
    50884931 bindingdb
    50911901 bindingdb
    50911909 bindingdb
    50988886 bindingdb
    51039647 bindingdb
    51043488 bindingdb
    51043503 bindingdb
    51043504 bindingdb
    51043506 bindingdb
    51043521 bindingdb
    51051074 bindingdb
    51058784 bindingdb
    51061029 bindingdb
    51080546 bindingdb
    51080555 bindingdb
    51082602 bindingdb
    51082711 bindingdb
    51215373 bindingdb
    51215387 bindingdb
    51215390 bindingdb
    51218891 bindingdb
    51218892 bindingdb
    51218902 bindingdb
    51284536 bindingdb
    51284539 bindingdb
    51284657 bindingdb
    51284746 bindingdb
    51284784 bindingdb
    51288550 bindingdb
    51288551 bindingdb
    51288580 bindingdb
    51322686 bindingdb
    51353693 bindingdb
    51353704 bindingdb
    51353716 bindingdb
    51353727 bindingdb
    51372446 bindingdb
    51372483 bindingdb
    51400681 bindingdb
    51406566 bindingdb
    51406590 bindingdb
    51406612 bindingdb
    51469042 bindingdb
    51469043 bindingdb
    51510501 bindingdb
    51512270 bindingdb
    51517876 bindingdb
    75370 bindingdb
    87188 bindingdb
    87537 bindingdb
    91213 bindingdb
    92123 bindingdb
    93386 bindingdb
    93387 bindingdb
    Molport-003-665-510 molport
    1328 drugcentral
    The data in this table is sourced from UniChem at EBI.