Dataset

Gossypol 600 MHz CDCl3 DMSOd6 NMR data[Gossypol_3650ug200uL_DMSOd6_HMBC_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.d1137
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1137
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 heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width :

    number of data points : 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
    Molport-003-665-510 molport
    1328 drugcentral
    23223 bindingdb
    46555 bindingdb
    The data in this table is sourced from UniChem at EBI.