Dataset

heteronuclear single quantum coherence (HSQC)

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

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AQTVUYPMQTWGJZ-UHFFFAOYSA-N/CHMO0000604.1
License URL
Source	https://www.chemotion-repository.net/inchikey/AQTVUYPMQTWGJZ-UHFFFAOYSA-N/CHMO0000604.1
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:38:03.325805
MetadataModified	2024-09-23T09:24:07.729789
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 298.0 K PULPROG : hsqcedetgpsisp2.3 number of scans : 4 scans title : Jan17-2024 date : 20240118 starting time : 2.35 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.