Dataset

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

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

Chemical Info

molecular Image
InChI InChI=1S/C65H88N6S3/c1-5-9-13-17-21-25-31-48(32-26-22-18-14-10-6-2)47-70-56-41-58(51-35-29-33-49(39-51)53(43-66)44-67)72-62(56)64-60(70)61-65(74-64)63-57(42-59(73-63)52-36-30-34-50(40-52)54(45-68)46-69)71(61)55(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h39-42,48,55H,5-38,47H2,1-4H3
SMILES CCCCCCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1C(CCCCCCCC)CCCCCCCC)cc(s2)C1=CC(=C(C#N)C#N)CCC1)C1=CC(=C(C#N)C#N)CCC1)CCCCCCCC
InChI Key NSBNYIHABZXOMC-UHFFFAOYSA-N
Exact Mass 1049.629 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • 2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-17-heptadecan-9-yl-3-(2-octyldecyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile
    • Field Value
    Measurement Technique CHMO:0001150
    Measurement Variables
    title : SVS-X25900

    date : 20250311

    starting time : 10.55 h

    label : SVS-3877

    id : 358645

    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.