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/C10H11BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,6H2,1-2H3
SMILES BrCC(=O)c1ccc(c(c1)OC)OC
InChI Key NUAIPKMBWNVQIM-UHFFFAOYSA-N
Exact Mass 259.097 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/NUAIPKMBWNVQIM-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:30:10.121323
MetadataModified 2024-09-23T09:26:18.715453
MetadataPublished 2024-08-15
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-V4096(10-18)

date : 20240130

starting time : 17.31 h

instrument : spect

label : SG-3504

id : 292492

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
838311 eMolecules
1835-02-5 ACToR
16193590 PubChem: Thomson Pharma
MCULE-2171995209 Mcule
CB8366861 ChemicalBook
DTXSID50296951 EPA CompTox Dashboard
ZINC000001703889 ZINC
270423 PubChem
MolPort-000-151-949 MolPort
SCHEMBL426444 SureChEMBL
J503.058G Nikkaji
The data in this table is sourced from UniChem at EBI.