Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C15H16N2/c1-16-13-10-6-7-11-14(13)17(2)15(16)12-8-4-3-5-9-12/h3-11,15H,1-2H3
SMILES	CN1C(c2ccccc2)N(c2c1cccc2)C
InChI Key	VDFIVJSRRJXMAU-UHFFFAOYSA-N
Exact Mass	224.301 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/VDFIVJSRRJXMAU-UHFFFAOYSA-N/CHMO0000595.1
License URL
Source	https://www.chemotion-repository.net/inchikey/VDFIVJSRRJXMAU-UHFFFAOYSA-N/CHMO0000595.1
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:26:38.768002
MetadataModified	2024-09-23T09:23:12.104159
MetadataPublished	2024-05-17

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : FAS-R28A-Volla. Date : 20240427 Start time : 14.44 h Instrument : spect Label : FAS-85 ID : 116407 Solvent : DMSO

Data-Source Molecule ID	Data-Source
15960658	PubChem: Thomson Pharma
SCHEMBL993337	SureChEMBL
CB72154218	ChemicalBook
3652-92-4	ACToR
199049	PubChem
MCULE-8940618569	Mcule
J69.240I	Nikkaji
DTXSID90190025	EPA CompTox Dashboard
ZINC000000225668	ZINC
The data in this table is sourced from UniChem at EBI.