Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C48H45N5S4/c1-6-7-8-9-10-11-12-13-14-15-16-53-37-23-43(41-21-33-17-29(2)45(35(25-49)26-50)31(4)19-39(33)54-41)56-47(37)48-38(53)24-44(57-48)42-22-34-18-30(3)46(36(27-51)28-52)32(5)20-40(34)55-42/h17-24H,6-16H2,1-5H3
SMILES CCCCCCCCCCCCn1c2cc(sc2c2c1cc(s2)c1sc2c(c1)C=C(C(=C(C#N)C#N)C(=C2)C)C)c1sc2c(c1)C=C(C(=C(C#N)C#N)C(=C2)C)C
InChI Key QDDRYCXSKYBATH-UHFFFAOYSA-N
Exact Mass 820.164 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QDDRYCXSKYBATH-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QDDRYCXSKYBATH-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 : 13:52:32 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-28204

ID : 354218

Solvent : CDCl3

Temperature : 297.998929212408 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177693368 pubchem
The data in this table is sourced from UniChem at EBI.