Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
SMILES	O=C(c1ccc(cc1)C)NCC(=O)O
InChI Key	NRSCPTLHWVWLLH-UHFFFAOYSA-N
Exact Mass	193.199 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NRSCPTLHWVWLLH-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/NRSCPTLHWVWLLH-UHFFFAOYSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:32:07.853057
MetadataModified	2024-09-23T09:26:31.879258
MetadataPublished	2024-08-19

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : SG-CCP-3766 date : 20240815 starting time : 18.11 h instrument : spect label : CCP-3585 id : 321771 Solvent : DMSO

Data-Source Molecule ID	Data-Source
CHEMBL274877	ChEMBL
440259	eMolecules
97479	PubChem
27115-50-0	ACToR
14867710	PubChem: Thomson Pharma
SCHEMBL1285723	SureChEMBL
68552	ChEBI
J47.330H	Nikkaji
20143927	NMRShiftDB
YELRIT	CCDC
9QOX0DSK6F	FDA SRS
MCULE-8012658303	Mcule
ZINC000000051120	ZINC
DTXSID00181580	EPA CompTox Dashboard
CB4739452	ChemicalBook
50016613	BindingDB
75694	Brenda
MTBLC68552	Metabolights
HMDB0013292	Human Metabolome Database
The data in this table is sourced from UniChem at EBI.