Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\n\n

InChI	InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
SMILES	c1ccc2c(n1)c1ncccc1cc2
InChI Key	DGEZNRSVGBDHLK-UHFFFAOYSA-N
Exact Mass	180.205 g/mol

Data and Resources

Field	Value
DOI	10.14272/DGEZNRSVGBDHLK-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/DGEZNRSVGBDHLK-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:16:50.029436
MetadataModified	2024-09-23T09:21:52.232081
MetadataPublished	2024-01-29

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : CCP-953 date : 20240124 starting time : 12.05 h instrument : spect label : CCP-917 id : 138153 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
14772738	PubChem: Thomson Pharma
PD002621	ProbesDrugs
66-71-7	ACToR
SCHEMBL8312	SureChEMBL
LSM-18864	LINCS
W4X6ZO7939	FDA SRS
1318	PubChem
MCULE-2911225521	Mcule
20127648	NMRShiftDB
44975	ChEBI
15433	Brenda
6650	Brenda
239	Brenda
94537	Brenda
69251	Brenda
66663	Brenda
25947	Brenda
CB4283203	ChemicalBook
480572	eMolecules
HMDB0244053	Human Metabolome Database
OPENAN	CCDC
118217	Brenda
J4.844E	Nikkaji
50092158	BindingDB
62	Brenda
O-PHENANTHROLINE	rxnorm
HY-W004544	MedChemExpress
ZINC000000164363	ZINC
DTXSID1025857	EPA CompTox Dashboard
DB02365	DrugBank
C00604	KEGG Ligand
PHN	PDBe
CHEMBL415879	ChEMBL
The data in this table is sourced from UniChem at EBI.