Dataset

distortionless enhancement with polarization transfer (DEPT)

Chemical Info

InChI	InChI=1S/C16H11N3O2/c20-16(21)11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H,(H,20,21)
SMILES	OC(=O)c1cc(nc(c1)c1ccccn1)c1ccccn1
InChI Key	ZYTWXMBGOUJDHJ-UHFFFAOYSA-N
Exact Mass	277.277 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ZYTWXMBGOUJDHJ-UHFFFAOYSA-N/CHMO0000596.1
License URL
Source	https://www.chemotion-repository.net/inchikey/ZYTWXMBGOUJDHJ-UHFFFAOYSA-N/CHMO0000596.1
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:01:43.457757
MetadataModified	2024-09-23T09:20:27.819825
MetadataPublished	2023-12-01

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	Temperature : 300.0 K K Puls programme : deptsp90 Number of scans : 256 Title : CCP-3671 Date : 20231129 Start time : 6.32 h Instrument : spect Label : CCP-3501 ID : 285732 Solvent : DMSO

Data-Source Molecule ID	Data-Source
SCHEMBL863317	SureChEMBL
CB1128028	ChemicalBook
DTXSID40376418	EPA CompTox Dashboard
J1.148.275I	Nikkaji
ZINC000002599106	ZINC
16571942	PubChem: Thomson Pharma
2762749	PubChem
The data in this table is sourced from UniChem at EBI.