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

• Additional
• 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

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