Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C62H78N6S5/c1-5-9-13-17-21-25-29-47(30-26-22-18-14-10-6-2)67-51-39-55(53-35-33-49(69-53)37-45(41-63)42-64)71-59(51)61-57(67)58-62(73-61)60-52(40-56(72-60)54-36-34-50(70-54)38-46(43-65)44-66)68(58)48(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h33-40,47-48H,5-32H2,1-4H3
SMILES CCCCCCCCC(n1c2cc(sc2c2c1c1c(s2)c2c(n1C(CCCCCCCC)CCCCCCCC)cc(s2)c1ccc(s1)C=C(C#N)C#N)c1ccc(s1)C=C(C#N)C#N)CCCCCCCC
InChI Key DIYPGLYFQDSXQR-UHFFFAOYSA-N
Exact Mass 1067.648 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DIYPGLYFQDSXQR-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DIYPGLYFQDSXQR-UHFFFAOYSA-N/CHMO0000593
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
date : 2025-11-13

starting time : 14:12:45 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-26444

id : 355295

Solvent : CDCl3

temperature : 298.002282759518 K

PULPROG : zg30

number of scans : 16 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
122390933 PubChem
J3.440.688J Nikkaji
The data in this table is sourced from UniChem at EBI.