Dataset

Indigo.noesy

Chemical Info

InChI	InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+
SMILES	O=C1/C(=C2\NC3=C(C=CC=C3)C2=O)NC2=C1C=CC=C2
InChI Key	COHYTHOBJLSHDF-BUHFOSPRSA-N
Molecular Formula	C16H10N2O2
Exact Mass	262.260 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s251.d1451
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1451
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:41:24.057357
MetadataModified	2024-09-23T09:28:51.135261
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	n
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001 Temperature : 292.5 K magnetic field strength : 9.3935106991479 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : [4.49044187061355, 4.50014044916779] number of data points : 4 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
MCULE-4052504187	Mcule
INDIGO	rxnorm
INDIGO	clinicaltrials
23219	Brenda
153538	Brenda
ZINC000100014196	ZINC
CB7459700	ChemicalBook
PD087246	ProbesDrugs
DB16862	DrugBank
1G5BK41P4F	FDA SRS
68651-46-7	ACToR
482-89-3	ACToR
11129-41-2	ACToR
SCHEMBL42280	SureChEMBL
15291956	PubChem: Thomson Pharma
20191229	NMRShiftDB
HMDB0240742	Human Metabolome Database
J1.210.939C	Nikkaji
J5.983H	Nikkaji
INDIGO	CCDC
CHEMBL599552	ChEMBL
474514	eMolecules
The data in this table is sourced from UniChem at EBI.