heteronuclear multiple bond coherence (HMBC)

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Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)\n\n

Chemical Info

InChI	InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
SMILES	Cc1cccc(n1)C(=O)C
InChI Key	FPQMUQPPAYCAME-UHFFFAOYSA-N
Molecular Formula	C8H9NO
Exact Mass	135.163 g/mol

Data and Resources

heteronuclear multiple bond coherence (HMBC)HTML
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Metadata Information

Field	Value
DOI	10.14272/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-02-04T13:30:18.640635
MetadataModified	2025-02-05T14:33:23.587552
MetadataPublished	2025-01-30
Related Molecule

Data-Source Molecule ID	Data-Source
179151	ChEBI
6940-57-4	ACToR
6216333	eMolecules
HMDB0037072	Human Metabolome Database
CB1769607	ChemicalBook
SCHEMBL247491	SureChEMBL
138872	PubChem
ZINC000001690027	ZINC
J2.275.815B	Nikkaji
DTXSID90219528	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-3815 date : 20250129 starting time : 15.05 h instrument : spect label : CCP-3633 id : 341691 Solvent : chloroform-D1 (CDCl3)