Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2
SMILES	[O-][N+](=O)c1cc2CCc3ccc(CCc1cc2)cc3
InChI Key	AQTVUYPMQTWGJZ-UHFFFAOYSA-N
Exact Mass	253.296 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AQTVUYPMQTWGJZ-UHFFFAOYSA-N/CHMO0000595.2
License URL
Source	https://www.chemotion-repository.net/inchikey/AQTVUYPMQTWGJZ-UHFFFAOYSA-N/CHMO0000595.2
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:38:06.573649
MetadataModified	2024-09-23T09:24:08.586176
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : Jan17-2024 Date : 20240118 Start time : 1.29 h Instrument : Avance NEO Label : KT-652 ID : 290515 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
SCHEMBL6674868	SureChEMBL
16277601	PubChem: Thomson Pharma
4351768	PubChem
ZINC000003122311	ZINC
JAJXUQ	CCDC
The data in this table is sourced from UniChem at EBI.