Dataset

Indigo[3]

This dataset contains NMR spectra obtained for the sample containing Indigo

Chemical Information

molecular Image

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

Indigo[3]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p42.s1302.d5701
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5701
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataPublished	2025-08-31T17:42:30.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : acquisition nucleus : NMR spectrum by dimensionality : NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
DB16862	drugbank
CHEMBL599552	chembl
29583322	surechembl
42280	surechembl
1G5BK41P4F	fdasrs
PD087246	probes_and_drugs
INDIGO	CCDC
153538	brenda
174895	brenda
23219	brenda
HMDB0240742	hmdb
Molport-001-742-621	molport
The data in this table is sourced from UniChem at EBI.