Dataset

Nicotinic acid, 59-67-6.dept

Nicotinic acid, 59-67-6

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s73.d422
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D422
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataCreated 2024-04-22T15:27:26.890737
MetadataModified 2024-09-23T09:27:30.319075
MetadataPublished 2022-11-09 09:57:24
Field Value
Measurement Technique distortionless enhancement with polarization transfer
Measurement Variables
NMR solvent : MeOD

acquisition nucleus : ['13C']

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PABBO BB-1H/19F/D Z-GRD Z129133/0001

Temperature : 298.0234 K

magnetic field strength : 16.441106362506158 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : deptsp

Spectral Width : 253.539406748764

number of data points : 7 points

relaxation time measurement : 2.2 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.