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/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
SMILES COc1ccc(c(c1)Br)O
InChI Key LTMSUXSPKZRMAB-UHFFFAOYSA-N
Exact Mass 203.033 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LTMSUXSPKZRMAB-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/LTMSUXSPKZRMAB-UHFFFAOYSA-N/CHMO0000593
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:28:43.725901
MetadataModified 2024-09-23T09:26:14.722574
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_17332-11-5_CDCl3

Date : 20240724

Starting time : 10.32 h

instrument : AVIII300

label : GEH-67

id : 119803

Solvent used for referencing : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
297382 PubChem
MCULE-4094166143 Mcule
CB3717617 ChemicalBook
933537 eMolecules
16288559 PubChem: Thomson Pharma
SCHEMBL320713 SureChEMBL
17332-11-5 ACToR
DTXSID70304961 EPA CompTox Dashboard
ZINC000001673669 ZINC
J307.702K Nikkaji
The data in this table is sourced from UniChem at EBI.