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/C44H29BrN4/c45-32-27-39-42(30-17-9-3-10-18-30)37-24-23-35(47-37)40(28-13-5-1-6-14-28)33-21-22-34(46-33)41(29-15-7-2-8-16-29)36-25-26-38(48-36)43(44(32)49-39)31-19-11-4-12-20-31/h1-27,47-48H/b40-33-,40-35-,41-34-,41-36-,42-37-,42-39-,43-38-,44-43-
SMILES BrC1=C/C/2=C(/c3ccc([nH]3)/C(=C/3\N=C(/C(=c/4\[nH]/c(=C(\C1=N2)/c1ccccc1)/cc4)/c1ccccc1)C=C3)/c1ccccc1)\c1ccccc1
InChI Key PUHJRVJBTVWPFU-FGSSQFOESA-N
Molecular Formula C44H29BrN4
Exact Mass 693.632 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PUHJRVJBTVWPFU-FGSSQFOESA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/PUHJRVJBTVWPFU-FGSSQFOESA-N/CHMO0000593
Version
Author Christoph Schissler
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:59:15.430309
MetadataModified 2024-09-07T17:43:31.587233
MetadataPublished 2020-04-17
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J2.226.352H Nikkaji
J1.482.393J Nikkaji
16812054 PubChem: Thomson Pharma
16164737 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.