Dataset

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

Chemical Info

InChI	InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
SMILES	O=Cc1ccc(cc1)Cl
InChI Key	AVPYQKSLYISFPO-UHFFFAOYSA-N
Exact Mass	140.567 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001148
License URL
Source	https://www.chemotion-repository.net/inchikey/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001148
Version
Author	Sylvia Vanderheiden-Schroen
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:13:52.817347
MetadataModified	2024-09-23T09:21:43.544646
MetadataPublished	2024-01-12

Field	Value
Measurement Technique	1H–13C heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SVS-CCP-2425 date : 20231212 starting time : 8.39 h instrument : spect label : CCP-2301 id : 139539 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CHEMBL1474	ChEMBL
C06648	KEGG Ligand
E67727UP9Z	FDA SRS
DTXSID2021860	EPA CompTox Dashboard
ZINC000000896325	ZINC
YICFAR	CCDC
J96.206F	Nikkaji
HMDB0246392	Human Metabolome Database
478769	eMolecules
20096853	NMRShiftDB
MCULE-4973481070	Mcule
7726	PubChem
14769402	PubChem: Thomson Pharma
104-88-1	ACToR
SCHEMBL1919	SureChEMBL
CB2316334	ChemicalBook
124480	Brenda
2129	Brenda
137031	Brenda
55801	Brenda
58060	Brenda
9346	Brenda
The data in this table is sourced from UniChem at EBI.