Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

Chemical Info

InChI	InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
SMILES	O=Cc1cccc(c1)C=O
InChI Key	IZALUMVGBVKPJD-UHFFFAOYSA-N
Exact Mass	134.132 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IZALUMVGBVKPJD-UHFFFAOYSA-N/CHMO0001148
License URL
Source	https://www.chemotion-repository.net/inchikey/IZALUMVGBVKPJD-UHFFFAOYSA-N/CHMO0001148
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:25:12.095708
MetadataModified	2024-09-23T09:26:03.374368
MetadataPublished	2024-08-07
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear multiple bond coherence
Measurement Variables	temperature : 298.0 K PULPROG : hmbcetgpl3nd number of scans : 4 scans title : GH_626-19-7_CDCl3_full date : 20240620 starting time : 19.48 h instrument : AVIII300 label : GEH-20 id : 118072 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
ZINC000000005774	ZINC
J53.655E	Nikkaji
IHEMIR	CCDC
MCULE-3097604055	Mcule
CHEMBL2289228	ChEMBL
626-19-7	ACToR
14747703	PubChem: Thomson Pharma
LU162B2N9X	FDA SRS
478416	eMolecules
30025-33-3	ACToR
151176	Brenda
CB4192705	ChemicalBook
106346	Brenda
20096890	NMRShiftDB
34777	PubChem
SCHEMBL180566	SureChEMBL
The data in this table is sourced from UniChem at EBI.