Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\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/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
Related Molecule

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