Dataset

Colchicin.aptjmod

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.d765
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D765
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 a
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    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 : 14.092002289585412 Tesla

    number of scans : 8192 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 200.792576605814

    number of data points : 2 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    2367 Guide to Pharmacology
    27882 ChEBI
    LOC PDBe
    12012587 PubChem: Drugs of the Future
    DB01394 DrugBank
    C07592 KEGG Ligand
    CHEMBL107 ChEMBL
    J9.267C Nikkaji
    COLCDH CCDC
    50014846 BindingDB
    COLCHICINE DailyMed
    229302 Brenda
    229303 Brenda
    GLOPERBA rxnorm
    MITIGARE rxnorm
    COLCRYS rxnorm
    COLCHICINE rxnorm
    COLCRYS clinicaltrials
    COLCHICINE clinicaltrials
    HY-16569 MedChemExpress
    MCULE-7858118731 Mcule
    DTXSID5024845 EPA CompTox Dashboard
    60000009 NMRShiftDB
    726 DrugCentral
    ZINC000000621853 ZINC
    PA449092 PharmGKB
    30512-31-3 ACToR
    SCHEMBL8469 SureChEMBL
    LSM-5199 LINCS
    PD002408 ProbesDrugs
    SML2Y3J35T FDA SRS
    colchicine Atlas
    14756995 PubChem: Thomson Pharma
    GLOPERBA clinicaltrials
    493998 eMolecules
    6167 PubChem
    MCULE-1568647156 Mcule
    MTBLC27882 Metabolights
    48923 Brenda
    8394 Brenda
    3334 Brenda
    colchicine DailyMed
    CB6391144 ChemicalBook
    The data in this table is sourced from UniChem at EBI.