Dataset

Nicotinic acid, 59-67-6.hmbc

Nicotinic acid, 59-67-6

InChI	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
SMILES	O=C(O)C1=CN=CC=C1
InChI Key	PVNIIMVLHYAWGP-UHFFFAOYSA-N
Molecular Formula	C6H5NO2
Exact Mass	123.110 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p12.s73.d425
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D425
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:47:10.491844
MetadataModified	2024-09-23T09:35:44.516250
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PABBO BB-1H/19F/D Z-GRD Z129133/0001 Temperature : 297.9897 K magnetic field strength : 16.444609318674203 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [7.19866793898469, 135.222368997496] number of data points : 3 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
NIACIN	DailyMed
NIACOR	rxnorm
NIACIN	rxnorm
NIASPAN	rxnorm
NIACOR	clinicaltrials
NIASPAN	clinicaltrials
NICOTINIC ACID	clinicaltrials
NIACIN	clinicaltrials
NICOLAR	clinicaltrials
WAMPOCAP	clinicaltrials
HY-B0143	MedChemExpress
117629482	PubChem
DTXSID1020932	EPA CompTox Dashboard
2835	DrugCentral
ZINC000000001795	ZINC
SCHEMBL1433	SureChEMBL
J2.809F	Nikkaji
NICOAC	CCDC
23515	BindingDB
CHEMBL573	ChEMBL
NIO	PDBe
87550957	PubChem: Drugs of the Future
C00253	KEGG Ligand
SAM002554917	NIH Clinical Collection
1594	Guide to Pharmacology
1588	Guide to Pharmacology
15940	ChEBI
DB00627	DrugBank
221654	Brenda
niacin	DailyMed
CB0276607	ChemicalBook
51559	Brenda
HMDB0001488	Human Metabolome Database
1282	Brenda
107144	Brenda
1029	Brenda
45153	Brenda
145298	Brenda
43365	Brenda
143710	Brenda
50899	Brenda
43567	Brenda
171408	Brenda
11184	Brenda
MTBLC15940	Metabolights
938	PubChem
PD001840	ProbesDrugs
2679MF687A	FDA SRS
SCHEMBL16147135	SureChEMBL
nicotinic acid	Atlas
15146539	PubChem: Thomson Pharma
59-67-6	ACToR
123574-58-3	ACToR
Niacin(Nicotinic-acid)	Selleck
PA450617	PharmGKB
LSM-4676	LINCS
20027733	NMRShiftDB
MCULE-3788394698	Mcule
503323	eMolecules
28295293	eMolecules
The data in this table is sourced from UniChem at EBI.