Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H
SMILES	c1ccc(nc1)c1cccc(n1)c1ccccn1
InChI Key	DRGAZIDRYFYHIJ-UHFFFAOYSA-N
Exact Mass	233.268 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DRGAZIDRYFYHIJ-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/DRGAZIDRYFYHIJ-UHFFFAOYSA-N/CHMO0000604
Version
Author	Elena Foitzik
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:04:29.949105
MetadataModified	2024-09-23T09:22:14.815685
MetadataPublished	2024-02-21

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.1 K PULPROG : hsqcedetgp number of scans : 2 scans title : EF-CCP2565 date : 20240201 starting time : 23.49 h instrument : spect label : CCP-2411 id : 193919 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CB1407532	ChemicalBook
90780	Brenda
70848	PubChem
ZINC000000009065	ZINC
DTXSID2061567	EPA CompTox Dashboard
38924	BindingDB
VURYOW	CCDC
G5E357ISH5	FDA SRS
1148-79-4	ACToR
14798214	PubChem: Thomson Pharma
PD011766	ProbesDrugs
20027673	NMRShiftDB
HMDB0245379	Human Metabolome Database
J7.284B	Nikkaji
MCULE-7869708671	Mcule
SCHEMBL57442	SureChEMBL
CHEMBL89445	ChEMBL
245199	ChEBI
490543	eMolecules
The data in this table is sourced from UniChem at EBI.