Dataset

Colchicin.hmbc

Chemical Info

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

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p27.s180.d769
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D769
Version
Author	Johannes Appun, Hans-Ullrich Siehl, Klaus-Peter Zeller, Katrin Steinke, Stefan Berger, Dieter Sicker
Maintainer
Language	english
MetadataCreated	2024-04-22T15:49:37.986223
MetadataModified	2024-09-23T09:29:38.471592
MetadataPublished	2023-12-21 14:03:48

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CD3CN 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 : hmbcgpl2ndqf Spectral Width : [8.97790123219792, 180.059389162154] number of data points : 4 points relaxation time measurement : 2 seconds

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