Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

Molecular Image
InChI InChI=1S/C75H104N6S5/c1-7-13-19-25-29-33-39-56(40-34-30-26-20-14-8-2)55-80-62-49-68(66-47-59(41-35-23-17-11-5)64(82-66)45-57(51-76)52-77)84-72(62)74-70(80)71-75(86-74)73-63(81(71)61(43-37-31-27-21-15-9-3)44-38-32-28-22-16-10-4)50-69(85-73)67-48-60(42-36-24-18-12-6)65(83-67)46-58(53-78)54-79/h45-50,56,61H,7-44,55H2,1-6H3
SMILES CCCCCCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1C(CCCCCCCC)CCCCCCCC)cc(s2)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCCCC
InChIKey KUOCHNVVGBIYKU-UHFFFAOYSA-N
Exact Mass 1249.993 g/mol

Data and Resources

Metadata Information

Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
date : 2025-03-13

starting time : 20:51:50 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-24306

id : 355611

Solvent : CDCl3

temperature : 299.9981 K

PULPROG : cosygpppqf

number of scans : 1 scans

instrument : spect

Name : TopSpin

Data-Source Molecule ID Data-Source
176528077 pubchem
The data in this table is sourced from UniChem at EBI.