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/C3H6Br2/c4-2-1-3-5/h1-3H2
SMILES BrCCCBr
InChI Key VEFLKXRACNJHOV-UHFFFAOYSA-N
Exact Mass 201.888 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VEFLKXRACNJHOV-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/VEFLKXRACNJHOV-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:23:45.214016
MetadataModified 2024-09-23T09:23:08.378272
MetadataPublished 2024-04-30
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : FAS-Dibrompropan

date : 20240418

starting time : 17.31 h

instrument : spect

label : FAS-12

id : 115897

Solvent : DMSO

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : FAS-Dibrompropan

date : 20240426

starting time : 15.13 h

instrument : spect

label : FAS-12

id : 115897

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
8001 PubChem
MCULE-6500110480 Mcule
10011072 NMRShiftDB
J2.433C Nikkaji
PAPSOO CCDC
SCHEMBL2175 SureChEMBL
16936699 PubChem: Thomson Pharma
YQR3048IX9 FDA SRS
479898 eMolecules
109-64-8 ACToR
ZINC000001691289 ZINC
CB6184427 ChemicalBook
135391 Brenda
3409 Brenda
DTXSID1021902 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.