Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
SMILES	Cc1ccc2c(n1)c1nc(C)ccc1cc2
InChI Key	IYRGXJIJGHOCFS-UHFFFAOYSA-N
Exact Mass	208.258 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IYRGXJIJGHOCFS-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/IYRGXJIJGHOCFS-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:16:43.805226
MetadataModified	2024-09-23T09:20:46.007304
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-1636 date : 20240123 starting time : 23.31 h instrument : spect label : CCP-1548 id : 138786 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CHEMBL375781	ChEMBL
HMDB0255520	Human Metabolome Database
QQQACY	CCDC
J5.993E	Nikkaji
91222	ChEBI
DTXSID5060065	EPA CompTox Dashboard
64740	BindingDB
ZINC000000119332	ZINC
16736	Brenda
CB2293909	ChemicalBook
65237	PubChem
PD011780	ProbesDrugs
8E7D2SH3BV	FDA SRS
LSM-19991	LINCS
SCHEMBL124563	SureChEMBL
303136-82-5	ACToR
484-11-7	ACToR
15195686	PubChem: Thomson Pharma
592480	eMolecules
43051	Brenda
CB0429520	ChemicalBook
98136	Brenda
4845	Brenda
MCULE-3651567163	Mcule
The data in this table is sourced from UniChem at EBI.