Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H
SMILES O=C1C(=C(C(=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
InChI Key XXFHPNBSMJVYMQ-UHFFFAOYSA-N
Exact Mass 1053.295 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XXFHPNBSMJVYMQ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XXFHPNBSMJVYMQ-UHFFFAOYSA-N/CHMO0000595
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-08-22

Start time : 07:43:46 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-27877

ID : 354236

Solvent : CDCl3

Temperature : 297.997312323623 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177693378 pubchem
The data in this table is sourced from UniChem at EBI.