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/C9H10BrNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
SMILES CCOC(=O)c1ccc(c(c1)N)Br
InChI Key PPVXNRMIVXWQKP-UHFFFAOYSA-N
Exact Mass 244.085 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/PPVXNRMIVXWQKP-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:34:23.354651
MetadataModified 2024-09-23T09:26:47.615470
MetadataPublished 2024-08-30
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-V4163 (11-27)

date : 20240315

starting time : 9.21 h

instrument : spect

label : SG-3590

id : 299000

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL9119581 SureChEMBL
19919763 PubChem
ZINC000041086415 ZINC
MolPort-012-782-693 MolPort
The data in this table is sourced from UniChem at EBI.