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

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