Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Info

InChI	InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
SMILES	C#CCc1ccccc1
InChI Key	NGKSKVYWPINGLI-UHFFFAOYSA-N
Exact Mass	116.160 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NGKSKVYWPINGLI-UHFFFAOYSA-N/CHMO0001150
License URL
Source	https://www.chemotion-repository.net/inchikey/NGKSKVYWPINGLI-UHFFFAOYSA-N/CHMO0001150
Version
Author	Laura Holzhauer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:03:37.454843
MetadataModified	2024-09-23T09:22:07.766870
MetadataPublished	2024-02-16

Field	Value
Measurement Technique	1H–1H correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : CCP-3706 date : 20240202 starting time : 20.46 h instrument : spect label : CCP-3536 id : 293914 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CB1205222	ChemicalBook
10147-11-2	ACToR
575753	PubChem
502685	eMolecules
14915998	PubChem: Thomson Pharma
SCHEMBL4243	SureChEMBL
DTXSID00143941	EPA CompTox Dashboard
J371.303B	Nikkaji
224800	Brenda
225201	Brenda
ZINC000002504704	ZINC
10023885	NMRShiftDB
EU32H24A0A	FDA SRS
The data in this table is sourced from UniChem at EBI.