Dataset

Capsaicin 400 MHz DMSOd6 NMR data[q1HNMR_zg30.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.d983
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D983
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
    Measurement Variables
    NMR solvent : DMSO-D6

    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 : proton.jxp

    Spectral Width :

    number of data points : 52430 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
    4DY pdbe
    PD001884 probes_and_drugs
    FABVAF CCDC
    133152 brenda
    1947 brenda
    62314 brenda
    HMDB0002227 hmdb
    DTXSID9020241 comptox
    NCT00003610 clinicaltrials
    NCT00004316 clinicaltrials
    NCT00008476 clinicaltrials
    NCT00034710 clinicaltrials
    NCT00061152 clinicaltrials
    NCT00061776 clinicaltrials
    NCT00064623 clinicaltrials
    NCT00068081 clinicaltrials
    NCT00082316 clinicaltrials
    NCT00085761 clinicaltrials
    NCT00088686 clinicaltrials
    NCT00089557 clinicaltrials
    NCT00115310 clinicaltrials
    NCT00130949 clinicaltrials
    NCT00130962 clinicaltrials
    NCT00132392 clinicaltrials
    NCT00133133 clinicaltrials
    NCT00146198 clinicaltrials
    NCT00152724 clinicaltrials
    NCT00176969 clinicaltrials
    NCT00233155 clinicaltrials
    NCT00254449 clinicaltrials
    NCT00300222 clinicaltrials
    NCT00321672 clinicaltrials
    NCT00471055 clinicaltrials
    NCT00528216 clinicaltrials
    NCT00655811 clinicaltrials
    NCT00667654 clinicaltrials
    NCT00672568 clinicaltrials
    NCT00683267 clinicaltrials
    NCT00693160 clinicaltrials
    NCT00697034 clinicaltrials
    NCT00771511 clinicaltrials
    NCT00795106 clinicaltrials
    NCT00825656 clinicaltrials
    NCT00912262 clinicaltrials
    NCT00916942 clinicaltrials
    NCT00993070 clinicaltrials
    NCT01125215 clinicaltrials
    NCT01147432 clinicaltrials
    NCT01223820 clinicaltrials
    NCT01228838 clinicaltrials
    NCT01231750 clinicaltrials
    NCT01252160 clinicaltrials
    NCT01260454 clinicaltrials
    NCT01393795 clinicaltrials
    NCT01416116 clinicaltrials
    NCT01478607 clinicaltrials
    NCT01533428 clinicaltrials
    NCT01541436 clinicaltrials
    NCT01595620 clinicaltrials
    NCT01699854 clinicaltrials
    NCT01704339 clinicaltrials
    NCT01713426 clinicaltrials
    NCT01797796 clinicaltrials
    NCT01854268 clinicaltrials
    NCT01862523 clinicaltrials
    NCT01883102 clinicaltrials
    NCT01974037 clinicaltrials
    NCT02037464 clinicaltrials
    NCT02139852 clinicaltrials
    NCT02183519 clinicaltrials
    NCT02228928 clinicaltrials
    NCT02240329 clinicaltrials
    NCT02283957 clinicaltrials
    NCT02288156 clinicaltrials
    NCT02390089 clinicaltrials
    NCT02493257 clinicaltrials
    NCT02533076 clinicaltrials
    NCT02558439 clinicaltrials
    NCT02570841 clinicaltrials
    NCT02678793 clinicaltrials
    NCT02695745 clinicaltrials
    NCT02700815 clinicaltrials
    NCT02710110 clinicaltrials
    NCT02710162 clinicaltrials
    NCT02766517 clinicaltrials
    NCT02769910 clinicaltrials
    NCT02822625 clinicaltrials
    NCT02823912 clinicaltrials
    NCT02854670 clinicaltrials
    NCT02877784 clinicaltrials
    NCT03074162 clinicaltrials
    NCT03113448 clinicaltrials
    NCT03122145 clinicaltrials
    NCT03124407 clinicaltrials
    NCT03152578 clinicaltrials
    NCT03153813 clinicaltrials
    NCT03223350 clinicaltrials
    NCT03317613 clinicaltrials
    NCT03348735 clinicaltrials
    NCT03429049 clinicaltrials
    NCT03464292 clinicaltrials
    NCT03472677 clinicaltrials
    NCT03511846 clinicaltrials
    NCT03511846 clinicaltrials
    NCT03576508 clinicaltrials
    NCT03576508 clinicaltrials
    NCT03660943 clinicaltrials
    NCT03661996 clinicaltrials
    NCT03794388 clinicaltrials
    NCT03944889 clinicaltrials
    NCT04238208 clinicaltrials
    NCT04256733 clinicaltrials
    NCT04283292 clinicaltrials
    NCT04361149 clinicaltrials
    NCT04398719 clinicaltrials
    NCT04470752 clinicaltrials
    NCT04545892 clinicaltrials
    NCT04704453 clinicaltrials
    NCT04918069 clinicaltrials
    NCT04967664 clinicaltrials
    NCT04972123 clinicaltrials
    NCT05029297 clinicaltrials
    NCT05093478 clinicaltrials
    NCT05098067 clinicaltrials
    NCT05226299 clinicaltrials
    NCT05298202 clinicaltrials
    NCT05543837 clinicaltrials
    NCT05649228 clinicaltrials
    NCT05840562 clinicaltrials
    NCT05997979 clinicaltrials
    NCT06023706 clinicaltrials
    NCT06040190 clinicaltrials
    NCT06444919 clinicaltrials
    Molport-001-742-263 molport
    3064 drugcentral
    20461 bindingdb
    The data in this table is sourced from UniChem at EBI.