Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C16H36N.C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4/h5-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
SMILES	[O-]C(=O)C.CCCC[N+](CCCC)(CCCC)CCCC
InChI Key	MCZDHTKJGDCTAE-UHFFFAOYSA-M
Exact Mass	301.508 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/MCZDHTKJGDCTAE-UHFFFAOYSA-M/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/MCZDHTKJGDCTAE-UHFFFAOYSA-M/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:31:37.616799
MetadataModified	2024-09-23T09:26:26.384719
MetadataPublished	2024-08-19

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SG-CCP-3763 date : 20240817 starting time : 16.06 h instrument : spect label : CCP-3582 id : 321768 Solvent : DMSO

Data-Source Molecule ID	Data-Source
CHEMBL1079205	ChEMBL
498788	eMolecules
CB5237001	ChemicalBook
82707	PubChem
14776178	PubChem: Thomson Pharma
10534-59-5	ACToR
SCHEMBL36122	SureChEMBL
MolPort-003-930-373	MolPort
163565	Brenda
DTXSID8065111	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.