Dataset

Indigo.hsqc

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

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s251.d1453
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1453
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:53:07.104628
MetadataModified	2024-09-23T09:30:01.867554
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 300 K magnetic field strength : 16.44413958677142 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcetgpsp Spectral Width : [5.00088666510362, 90.0068263802023] number of data points : 5 points relaxation time measurement : 1 seconds

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