Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C56H74N4O4S4/c1-7-13-17-19-21-23-27-63-55(61)41(35-57)29-43-31-45-51(65-43)53-47(59(45)37-39(11-5)25-15-9-3)33-49(67-53)50-34-48-54(68-50)52-46(60(48)38-40(12-6)26-16-10-4)32-44(66-52)30-42(36-58)56(62)64-28-24-22-20-18-14-8-2/h29-34,39-40H,7-28,37-38H2,1-6H3/b41-29-,42-30+
SMILES CCCCC(Cn1c2cc(sc2c2c1cc(s2)/C=C(\C(=O)OCCCCCCCC)/C#N)c1sc2c(c1)n(c1c2sc(c1)/C=C(/C(=O)OCCCCCCCC)\C#N)CC(CCCC)CC)CC
InChI Key PRRZJNHZGSYFKI-UHPXYXOESA-N
Exact Mass 995.471 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PRRZJNHZGSYFKI-UHPXYXOESA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/PRRZJNHZGSYFKI-UHPXYXOESA-N/CHMO0001150
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • octyl (Z)-2-cyano-3-[10-[10-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate
    • Field Value
    Measurement Technique CHMO:0001150
    Measurement Variables
    title : SVS-X25130

    date : 20250225

    starting time : 14.37 h

    label : SVS-3857

    id : 356914

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.