Dataset

Nicotinic acid, 59-67-6.hmbc

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