Dataset

heteronuclear single quantum coherence (HSQC)

Chemical Info

InChI	InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
SMILES	O=C(c1ccccc1)OOC(C)(C)C
InChI Key	GJBRNHKUVLOCEB-UHFFFAOYSA-N
Exact Mass	194.227 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GJBRNHKUVLOCEB-UHFFFAOYSA-N/CHMO0000604
License URL
Source	https://www.chemotion-repository.net/inchikey/GJBRNHKUVLOCEB-UHFFFAOYSA-N/CHMO0000604
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:01:03.773756
MetadataModified	2024-09-23T09:21:05.507900
MetadataPublished	2023-12-01

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	temperature : 300.0 K PULPROG : hsqcedetgp number of scans : 2 scans title : SG-CP-3672 date : 20231127 starting time : 23.17 h instrument : spect label : CCP-3502 id : 285733 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
CB5134490	ChemicalBook
484104	eMolecules
11966	PubChem
54E39145KT	FDA SRS
15195400	PubChem: Thomson Pharma
614-45-9	ACToR
SCHEMBL22820	SureChEMBL
CHEMBL1328092	ChEMBL
J2.083D	Nikkaji
DTXSID9024699	EPA CompTox Dashboard
ZINC000001596408	ZINC
The data in this table is sourced from UniChem at EBI.