Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/JHRIPENGTGSNPJ-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:29:01.600408
MetadataModified 2024-09-23T09:26:17.278045
MetadataPublished 2024-08-09
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 298.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : GH_4-amino-2-bromophenol_DMSO

Date : 20240720

Start time : 7.51 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.