Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DGEZNRSVGBDHLK-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/DGEZNRSVGBDHLK-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:16:56.156877
MetadataModified	2024-09-23T09:20:47.080133
MetadataPublished	2024-01-29

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-953 date : 20240124 starting time : 12.35 h instrument : spect label : CCP-917 id : 138153 Solvent : chloroform-D1 (CDCl3)

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