Dataset

Colchicin.1d

Chemical Information

molecular Image
InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
SMILES COC1=C(OC)C(OC)=C2C(=C1)CC[C@H](NC(C)=O)C1=CC(=O)C(OC)=CC=C12
InChI Key IAKHMKGGTNLKSZ-INIZCTEOSA-N
Molecular Formula C22H25NO6
Exact Mass 399.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p27.s180.d770
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D770
Version
Author Johannes Appun, Hans-Ullrich Siehl, Klaus-Peter Zeller, Katrin Steinke, Stefan Berger, Dieter Sicker
Maintainer
Language english
MetadataPublished 2023-12-21 14:03:48
Related Molecule
  • N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg

    Spectral Width : 8.97790123219791

    number of data points : 2 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    DB01394 drugbank
    CHEBI:27882 chebi
    LOC rcsb_pdb
    CHEMBL107 chembl
    29374654 surechembl
    8469 surechembl
    6167 pubchem
    7JX9WZ3SJ5 fdasrs
    SML2Y3J35T fdasrs
    PD002408 probes_and_drugs
    COLCDH CCDC
    229302 brenda
    229303 brenda
    3334 brenda
    48923 brenda
    8394 brenda
    Molport-001-742-594 molport
    726 drugcentral
    50014846 bindingdb
    The data in this table is sourced from UniChem at EBI.