Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C21H19ClO2/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15H,1-2H3
SMILES	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)Cl
InChI Key	JBWYRBLDOOOJEU-UHFFFAOYSA-N
Exact Mass	338.827 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JBWYRBLDOOOJEU-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/JBWYRBLDOOOJEU-UHFFFAOYSA-N/CHMO0000595
Version
Author	Fabian Schönle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-08-24
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-08-13 Start time : 05:37:49 UTC Creator : Fabian Schönle Label : CCP-3740 ID : 383757 Solvent : CDCl3 Temperature : 298.000965294582 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin Date : 2025-08-13 Start time : 08:10:43 UTC Creator : Fabian Schönle Label : CCP-3740 ID : 383757 Solvent : DMSO Temperature : 297.999348405797 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
96831	PubChem
SCHEMBL26862	SureChEMBL
MCULE-2183483176	Mcule
CB3442487	ChemicalBook
477598	eMolecules
40615-36-9	ACToR
14777879	PubChem: Thomson Pharma
DTXSID50193618	EPA CompTox Dashboard
J208.384A	Nikkaji
ZINC000003860826	ZINC
The data in this table is sourced from UniChem at EBI.