Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/GJBRNHKUVLOCEB-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:00:56.775481
MetadataModified	2024-09-23T09:20:24.352023
MetadataPublished	2023-12-01

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-CP-3672 Date : 20231127 Start time : 22.39 h Instrument : spect Label : CCP-3502 ID : 285733 Solvent : chloroform-D1 (CDCl3) Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-3672 Date : 20231127 Start time : 21.35 h Instrument : spect Label : CCP-3502 ID : 285733 Solvent : DMSO

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.