Dataset

Colchicin.hsqc

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.d766
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D766
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 heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    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 : 16 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp

    Spectral Width : [8.97790123219792, 169.903551956539]

    number of data points : 4 points

    relaxation time measurement : 2 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
    212597 bindingdb
    212846 bindingdb
    50065490 bindingdb
    50099264 bindingdb
    50102994 bindingdb
    50180269 bindingdb
    50192754 bindingdb
    50268781 bindingdb
    50295926 bindingdb
    50315090 bindingdb
    50325792 bindingdb
    50325793 bindingdb
    50325794 bindingdb
    50354957 bindingdb
    50366938 bindingdb
    50462873 bindingdb
    50475567 bindingdb
    50556091 bindingdb
    50570718 bindingdb
    50573211 bindingdb
    50577496 bindingdb
    50577504 bindingdb
    50577506 bindingdb
    50586460 bindingdb
    50598370 bindingdb
    50723057 bindingdb
    50723589 bindingdb
    50723592 bindingdb
    50737133 bindingdb
    50739455 bindingdb
    50753711 bindingdb
    50754701 bindingdb
    50773347 bindingdb
    50776774 bindingdb
    50776824 bindingdb
    50776909 bindingdb
    50788674 bindingdb
    50818135 bindingdb
    50818136 bindingdb
    50818192 bindingdb
    50818215 bindingdb
    50818228 bindingdb
    50950282 bindingdb
    50997023 bindingdb
    50999513 bindingdb
    51026451 bindingdb
    51147662 bindingdb
    51147968 bindingdb
    51150128 bindingdb
    51150279 bindingdb
    51150281 bindingdb
    51151681 bindingdb
    51152263 bindingdb
    51154256 bindingdb
    51157629 bindingdb
    51157636 bindingdb
    51162161 bindingdb
    51164532 bindingdb
    51169330 bindingdb
    51169338 bindingdb
    51170753 bindingdb
    51174198 bindingdb
    51176261 bindingdb
    51177603 bindingdb
    51177808 bindingdb
    51178067 bindingdb
    51178074 bindingdb
    51181426 bindingdb
    51181435 bindingdb
    51209425 bindingdb
    51217778 bindingdb
    51218982 bindingdb
    51229505 bindingdb
    51239124 bindingdb
    51260339 bindingdb
    51274589 bindingdb
    51276801 bindingdb
    51317920 bindingdb
    51456409 bindingdb
    51484281 bindingdb
    51495237 bindingdb
    51500694 bindingdb
    51506604 bindingdb
    51514163 bindingdb
    51536777 bindingdb
    51539334 bindingdb
    51546439 bindingdb
    51575925 bindingdb
    Molport-001-742-594 molport
    726 drugcentral
    The data in this table is sourced from UniChem at EBI.