Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C13H13NO2/c1-15-11-6-8-13(9-7-11)16-12-4-2-10(14)3-5-12/h2-9H,14H2,1H3
SMILES	COc1ccc(cc1)Oc1ccc(cc1)N
InChI Key	VTYZDTAGEMAJMM-UHFFFAOYSA-N
Exact Mass	215.248 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/VTYZDTAGEMAJMM-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/VTYZDTAGEMAJMM-UHFFFAOYSA-N/CHMO0000595
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:32:54.069361
MetadataModified	2024-09-23T09:26:38.859434
MetadataPublished	2024-08-26

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3708 DMSO Date : 20240608 Start time : 19.20 h Instrument : spect Label : JAL-47 ID : 118092 Solvent : DMSO Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : CCP-3708 CDCl3 Date : 20240608 Start time : 8.59 h Instrument : spect Label : JAL-47 ID : 118092 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
101402	PubChem
MCULE-5677490132	Mcule
TAPMED	CCDC
DTXSID70185373	EPA CompTox Dashboard
ZINC000000282311	ZINC
J278.124G	Nikkaji
CB5349991	ChemicalBook
567181	eMolecules
31465-36-8	ACToR
SCHEMBL177916	SureChEMBL
The data in this table is sourced from UniChem at EBI.