Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C20H23Br2N/c1-3-5-6-14(4-2)13-23-19-9-7-15(21)11-17(19)18-12-16(22)8-10-20(18)23/h7-12,14H,3-6,13H2,1-2H3
SMILES	CCCCC(Cn1c2ccc(cc2c2c1ccc(c2)Br)Br)CC
InChI Key	ZDFZWZGIGKUBRA-UHFFFAOYSA-N
Molecular Formula	C20H23Br2N
Exact Mass	437.211 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/ZDFZWZGIGKUBRA-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/ZDFZWZGIGKUBRA-UHFFFAOYSA-N/CHMO0000595
Version
Author	Henrik Tappert
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-02-25T11:57:09.074399
MetadataModified	2025-02-25T12:03:58.046488
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.3 K K Puls programme : zgpg30 Number of scans : 1024 Title : Sep03-2024 Date : 20240903 Start time : 22.57 h Instrument : Avance NEO Label : HT-304 ID : 176728 Solvent : CD2Cl2

Data-Source Molecule ID	Data-Source
SCHEMBL923358	SureChEMBL
26741139	PubChem: Thomson Pharma
CB32106002	ChemicalBook
DTXSID40587840	EPA CompTox Dashboard
J709.378K	Nikkaji
16752909	PubChem
The data in this table is sourced from UniChem at EBI.