Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
SMILES	O=Cc1cccc(c1)C
InChI Key	OVWYEQOVUDKZNU-UHFFFAOYSA-N
Exact Mass	120.149 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:12:40.161510
MetadataModified	2024-09-23T09:21:20.136921
MetadataPublished	2023-12-19

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : CCP-3688 date : 20231214 starting time : 2.38 h instrument : spect label : CCP-3518 id : 287606 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
12105	PubChem
15339119	PubChem: Thomson Pharma
OWH6650C4Y	FDA SRS
1334-78-7	ACToR
620-23-5	ACToR
PD157977	ProbesDrugs
532075	eMolecules
2710	Brenda
MTBLC28476	Metabolights
HMDB0029637	Human Metabolome Database
11138	Brenda
55795	Brenda
CB7452084	ChemicalBook
25820	Brenda
36483	Brenda
ZINC000000896722	ZINC
MCULE-9886997059	Mcule
SCHEMBL65797	SureChEMBL
10024882	NMRShiftDB
J45.959C	Nikkaji
85649	BindingDB
HY-78086	MedChemExpress
CHEMBL4475423	ChEMBL
DTXSID6060717	EPA CompTox Dashboard
124431	Brenda
28476	ChEBI
C07209	KEGG Ligand
The data in this table is sourced from UniChem at EBI.