Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3
SMILES CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)C1=CC(=C(C#N)C#N)CCC1)C1=CC(=C(C#N)C#N)CCC1)CC
InChI Key XGUASKPOXJBESL-UHFFFAOYSA-N
Exact Mass 783.124 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XGUASKPOXJBESL-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XGUASKPOXJBESL-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 : 2025-10-14

Start time : 15:09:28 UTC

Creator : Sylvia Vanderheiden-Schroen

Label : ComP-26174

ID : 355203

Solvent : CDCl3

Temperature : 298.000366446884 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
122399998 pubchem
The data in this table is sourced from UniChem at EBI.