heteronuclear single quantum coherence (HSQC)

Repository

Chemotion - Repository

The Chemotion Repository contains various analytical data of molecules like NMR, MS, IR or UV Spectra. Chemotion (as of May 2022) contains 9719 analytical datasets (3930 NMR,...

License

No License Provided

Export

DCAT-AP(rdf/xml) DCAT-AP(xml) DCAT-AP(ttl) DCAT-AP(jsonld)

Schema.Org(rdf/xml) Schema.Org(xml) Schema.Org(ttl) Schema.Org(jsonld)

Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)\n\n

Chemical Info

InChI	InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
SMILES	BrCC(=O)c1ccc(cc1)OC
InChI Key	XQJAHBHCLXUGEP-UHFFFAOYSA-N
Exact Mass	229.071 g/mol

Data and Resources

heteronuclear single quantum coherence (HSQC)HTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI	10.14272/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/XQJAHBHCLXUGEP-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:30:45.356425
MetadataModified	2024-09-23T09:26:20.478928
MetadataPublished	2024-08-15
Related Molecule

Data-Source Molecule ID	Data-Source
CHEMBL103009	ChEMBL
7879	BindingDB
ZINC000000159091	ZINC
DTXSID20180934	EPA CompTox Dashboard
DUDJES	CCDC
HY-W013478	MedChemExpress
PV5M69J53H	FDA SRS
J192.152E	Nikkaji
15196159	PubChem: Thomson Pharma
4965	PubChem
2632-13-5	ACToR
SCHEMBL202055	SureChEMBL
PD043997	ProbesDrugs
479066	eMolecules
20025664	NMRShiftDB
MCULE-9798979049	Mcule
CB2715762	ChemicalBook
The data in this table is sourced from UniChem at EBI.

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.1 K PULPROG : hsqcedetgp number of scans : 2 scans title : SG-V4099 (15-23) date : 20240201 starting time : 7.57 h instrument : spect label : SG-3507 id : 292873 Solvent : chloroform-D1 (CDCl3)