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/C52H36N6O4/c1-3-61-51(59)37-11-7-35(8-12-37)49-45-21-17-41(55-45)39(15-5-33-25-29-53-30-26-33)43-19-23-47(57-43)50(36-9-13-38(14-10-36)52(60)62-4-2)48-24-20-44(58-48)40(42-18-22-46(49)56-42)16-6-34-27-31-54-32-28-34/h7-14,17-32,55,58H,3-4H2,1-2H3/b41-39-,42-40-,43-39-,44-40-,49-45-,49-46-,50-47-,50-48-
SMILES CCOC(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/C#Cc1ccncc1)/C=C3)\c1ccc(cc1)C(=O)OCC)/[nH]2)/C#Cc1ccncc1
InChI Key FDPAOFABTKSKOB-LVYLMHPTSA-N
Molecular Formula C52H36N6O4
Exact Mass 808.880 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FDPAOFABTKSKOB-LVYLMHPTSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/FDPAOFABTKSKOB-LVYLMHPTSA-N/CHMO0000595
Version
Author Stefan Marschner
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T03:48:12.136486
MetadataModified 2024-09-07T18:48:48.481394
MetadataPublished 2020-08-31
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J1.707.456C Nikkaji
The data in this table is sourced from UniChem at EBI.