Dataset

Capsaicin 400 MHz DMSOd6 NMR data[gCOSY.jdx]

NMR data for Capsaicin Contains: 1D: 1H, 13C 2D: COSY, HSQC, HMBC in raw JEOL format and jdx.files, assigned and annotated 1H and 13C spectra, as well as Spin parameters for 1H and chemical shifts of carbon. (2018-03-26)

https://doi.org/10.7910/DVN/F34GVS, Harvard Dataverse, V2

Chemical Information

molecular Image
InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
SMILES COC1=CC(CNC(=O)CCCC/C=C/C(C)C)=CC=C1O
InChI Key YKPUWZUDDOIDPM-SOFGYWHQSA-N
Molecular Formula C18H27NO3
Exact Mass 305.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s201.d984
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D984
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
  • (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO-D6

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

    NMR spectrum by dimensionality : 2

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : cosy_pfg.jxp

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB06774 drugbank
    CHEBI:3374 chebi
    LMFA08020085 lipidmaps
    4DY rcsb_pdb
    CHEMBL294199 chembl
    29370401 surechembl
    8085 surechembl
    1548943 pubchem
    S07O44R1ZM fdasrs
    PD001884 probes_and_drugs
    FABVAF CCDC
    133152 brenda
    1947 brenda
    62314 brenda
    HMDB0002227 hmdb
    36943 bindingdb
    50169037 bindingdb
    50201129 bindingdb
    50237735 bindingdb
    50237736 bindingdb
    50237756 bindingdb
    50375103 bindingdb
    50375107 bindingdb
    50596937 bindingdb
    50609631 bindingdb
    50671441 bindingdb
    50671504 bindingdb
    50671507 bindingdb
    50726512 bindingdb
    50736653 bindingdb
    50754531 bindingdb
    50758880 bindingdb
    50758885 bindingdb
    50776810 bindingdb
    50776986 bindingdb
    50847000 bindingdb
    50870591 bindingdb
    50878064 bindingdb
    50878079 bindingdb
    50907167 bindingdb
    51001817 bindingdb
    51015598 bindingdb
    51090341 bindingdb
    51090346 bindingdb
    51123808 bindingdb
    51123811 bindingdb
    51126155 bindingdb
    51149387 bindingdb
    51156549 bindingdb
    51242917 bindingdb
    51273165 bindingdb
    51273167 bindingdb
    51273168 bindingdb
    51273174 bindingdb
    51281248 bindingdb
    51292033 bindingdb
    51371620 bindingdb
    51371625 bindingdb
    51377522 bindingdb
    51391001 bindingdb
    51391004 bindingdb
    51401575 bindingdb
    51455996 bindingdb
    51463295 bindingdb
    51475591 bindingdb
    51477830 bindingdb
    51525234 bindingdb
    51547071 bindingdb
    51547100 bindingdb
    51574068 bindingdb
    51574077 bindingdb
    52880 bindingdb
    52898 bindingdb
    52916 bindingdb
    Molport-001-742-263 molport
    3064 drugcentral
    The data in this table is sourced from UniChem at EBI.