Dataset

Gossypol 600 MHz CDCl3 DMSOd6 NMR data.hmbc

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 Info

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.d1149
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1149
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataCreated 2024-04-22T17:01:49.480453
MetadataModified 2025-02-03T16:42:58.059538
MetadataPublished 2023-12-21 14:26:13
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 : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : Z75004_0010 (CP DCH 600S3 C/H-D-05 Z)

    Temperature : 289.6988 K

    irradiation frequency : 600.15 MHz , 150.907838 MHz

    magnetic field strength : 14.09548007284277 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : 17.0024245648835 , 219.400610949522

    number of data points : [2048, 256] points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    C07667 KEGG Ligand
    CHEMBL51483 ChEMBL
    12013187 PubChem: Drugs of the Future
    J2.536.108C Nikkaji
    ZINC000003775575 ZINC
    CB2770457 ChemicalBook
    222906 Brenda
    26565 Brenda
    226489 Brenda
    Gossypol Selleck
    40112-23-0 ACToR
    DTXSID5023110 EPA CompTox Dashboard
    46555 BindingDB
    LMPR0103330002 LipidMaps
    23223 BindingDB
    224658 Brenda
    GOSSYPOL clinicaltrials
    HY-13407 MedChemExpress
    1825 Brenda
    KAV15B369O FDA SRS
    4204 Guide to Pharmacology
    J21.393D Nikkaji
    J126.059F Nikkaji
    J2.536.109A Nikkaji
    BEMLOU CCDC
    1328 DrugCentral
    14811578 PubChem: Thomson Pharma
    60059370 NMRShiftDB
    GO3 PDBe
    PD000766 ProbesDrugs
    259761 Brenda
    DB17379 DrugBank
    LSM-6229 LINCS
    12542-36-8 ACToR
    20300-26-9 ACToR
    90141-22-3 ACToR
    303-45-7 ACToR
    SCHEMBL3939 SureChEMBL
    3503 PubChem
    538892 eMolecules
    6332 Brenda
    194493 Brenda
    HMDB0040723 Human Metabolome Database
    XNA7DR63CQ FDA SRS
    DB13044 DrugBank
    6331 Brenda
    8DY2X8LXW4 FDA SRS
    MCULE-2539927675 Mcule
    The data in this table is sourced from UniChem at EBI.