Dataset

Nalidixic acid, 389-08-2.hmbc

Nalidixic acid, 389-08-2

InChI	InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
SMILES	CCN1C=C(C(=O)O)C(=O)C2=C1N=C(C)C=C2
InChI Key	MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Molecular Formula	C12H12N2O3
Exact Mass	232.230 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p12.s74.d431
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D431
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:32:17.697526
MetadataModified	2024-09-23T09:34:23.707047
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PABBO BB-1H/19F/D Z-GRD Z129133/0001 Temperature : 297.8646 K magnetic field strength : 16.444609318674203 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [9.01652419788419, 175.290008819537] number of data points : 16 points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
MCULE-6808033849	Mcule
J2.039G	Nikkaji
SCHEMBL21736	SureChEMBL
20123603	NMRShiftDB
NALIDX	CCDC
4421	PubChem
PD001597	ProbesDrugs
3B91HWA56M	FDA SRS
LSM-5590	LINCS
14773844	PubChem: Thomson Pharma
PA164746384	PharmGKB
Nalidixic-acid(NegGram)	Selleck
389-08-2	ACToR
114048	Brenda
2148	Brenda
HMDB0014917	Human Metabolome Database
CB1194283	ChemicalBook
21691	BindingDB
NALIDIXATE	rxnorm
NALIDIXIC ACID	rxnorm
NALIDIXATE SODIUM	clinicaltrials
ZINC000000057421	ZINC
NEGGRAM	clinicaltrials
HY-B0398	MedChemExpress
DTXSID3020912	EPA CompTox Dashboard
1875	DrugCentral
NALIDIXIC ACID	clinicaltrials
DB00779	DrugBank
C05079	KEGG Ligand
CHEMBL5	ChEMBL
SAM002554914	NIH Clinical Collection
100147	ChEBI
NIX	PDBe
529362	eMolecules
The data in this table is sourced from UniChem at EBI.