Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3
SMILES CCCCCC(=O)N1C(=O)C(=O)c2c1cc(cc2)c1cc2c(s1)c1c(n2c2c3ccccc3cc3c2cccc3)cc(s1)c1ccc2c(c1)N(C(=O)CCCCC)C(=O)C2=O
InChI Key QGPRZEQDIFDMHK-UHFFFAOYSA-N
Exact Mass 841.991 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QGPRZEQDIFDMHK-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QGPRZEQDIFDMHK-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 : 2025-11-01

Start time : 19:01:32 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-28244

ID : 354325

Solvent : CDCl3

Temperature : 297.999408290566 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177693364 pubchem
The data in this table is sourced from UniChem at EBI.