Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2
SMILES	NCc1cccc(c1)O
InChI Key	JNZYADHPGVZMQK-UHFFFAOYSA-N
Exact Mass	123.152 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JNZYADHPGVZMQK-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/JNZYADHPGVZMQK-UHFFFAOYSA-N/CHMO0000593
Version
Author	Jana Alpin
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:57:38.799588
MetadataModified	2024-09-23T09:25:20.498651
MetadataPublished	2024-07-01

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : CCP-3703 date : 20240607 starting time : 18.32 h instrument : spect label : JAL-46 id : 118090 Solvent : chloroform-D1 (CDCl3) temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : CCP-3703 DMSO date : 20240607 starting time : 18.18 h instrument : spect label : JAL-46 id : 118090 Solvent : DMSO

Data-Source Molecule ID	Data-Source
735894	PubChem
931945	eMolecules
92389431	PubChem: Thomson Pharma
SCHEMBL138953	SureChEMBL
70030161	NMRShiftDB
CHEMBL4069065	ChEMBL
CB2305248	ChemicalBook
J765.580K	Nikkaji
LSM-37150	LINCS
50266949	BindingDB
ZINC000000153937	ZINC
125604	ChEBI
The data in this table is sourced from UniChem at EBI.