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/C16H14Br2/c17-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(18)10-12/h1-2,5-6,9-10H,3-4,7-8H2
SMILES Brc1cc2CCc3ccc(CCc1cc2)cc3Br
InChI Key QDMAXRJHDMKTQH-UHFFFAOYSA-N
Molecular Formula C16H14Br2
Exact Mass 366.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QDMAXRJHDMKTQH-UHFFFAOYSA-N/CHMO0000595.5
License URL
Source https://www.chemotion-repository.net/inchikey/QDMAXRJHDMKTQH-UHFFFAOYSA-N/CHMO0000595.5
Version
Author Henrik Tappert
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-25T11:55:22.528821
MetadataModified 2025-02-25T12:02:07.563648
MetadataPublished
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 298.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : Jul21-2023

Date : 20230722

Start time : 8.24 h

Instrument : Avance NEO

Label : HT-71

ID : 116303

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
6662-18-6 ACToR
16185116 PubChem: Thomson Pharma
SCHEMBL4612611 SureChEMBL
CB41476860 ChemicalBook
12947910 eMolecules
CB9336096 ChemicalBook
J2.602.233I Nikkaji
J2.602.234G Nikkaji
BRPCYP CCDC
ZINC000003122312 ZINC
J902.935D Nikkaji
MCULE-2334410964 Mcule
5200652 PubChem
The data in this table is sourced from UniChem at EBI.