Dataset

Indigo.proton

Chemical Info

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

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s251.d1456
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1456
Version
Author Peter Spiteller
Maintainer
Language english
MetadataCreated 2024-04-22T16:17:06.882579
MetadataModified 2024-09-23T09:32:50.847629
MetadataPublished 2023-12-24 21:57:47
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : DMSO

acquisition nucleus : ['1H']

NMR spectrum by dimensionality : 1

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 : 32 scans

nuclear magnetic resonance pulse sequence : zg

Spectral Width : 14.4692427858259

number of data points : 16 points

relaxation time measurement : 1 seconds

Data-Source Molecule ID Data-Source
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
474514 eMolecules
20191229 NMRShiftDB
CB7459700 ChemicalBook
153538 Brenda
23219 Brenda
ZINC000100014196 ZINC
CHEMBL599552 ChEMBL
INDIGO clinicaltrials
MCULE-4052504187 Mcule
J5.983H Nikkaji
J1.210.939C Nikkaji
HMDB0240742 Human Metabolome Database
INDIGO CCDC
INDIGO rxnorm
The data in this table is sourced from UniChem at EBI.