Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C6H6BrNO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
SMILES Brc1ccc(c(c1)N)O
InChI Key JHRIPENGTGSNPJ-UHFFFAOYSA-N
Exact Mass 188.022 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JHRIPENGTGSNPJ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/JHRIPENGTGSNPJ-UHFFFAOYSA-N/CHMO0000593
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:28:59.692874
MetadataModified 2024-09-23T09:26:16.955658
MetadataPublished 2024-08-09
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg60_ncl

number of scans : 8 scans

title : GH_40925-68-6_DMSO_Full

date : 20240617

starting time : 13.42 h

instrument : AVIII300

label : GEH-25

id : 118077

Solvent : DMSO

Data-Source Molecule ID Data-Source
1103505 eMolecules
SCHEMBL282322 SureChEMBL
26523401 PubChem: Thomson Pharma
40925-68-6 ACToR
163884 Brenda
CB9260256 ChemicalBook
ZINC000000078184 ZINC
J89.384F Nikkaji
DTXSID00326075 EPA CompTox Dashboard
351840 PubChem
MolPort-001-768-234 MolPort
MCULE-6355681750 Mcule
The data in this table is sourced from UniChem at EBI.