Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3
SMILES CCCCCCCCC(n1c2cc(sc2c2c1cc(s2)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)CCCCCCCC
InChI Key FUKIXZSFNFACMZ-UHFFFAOYSA-N
Exact Mass 944.424 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FUKIXZSFNFACMZ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/FUKIXZSFNFACMZ-UHFFFAOYSA-N/CHMO0000593
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
  • 2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-11-13

    starting time : 12:32:06 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : ComP-26449

    id : 355293

    Solvent : CDCl3

    temperature : 297.997432093162 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    102134264 PubChem
    J3.301.318C Nikkaji
    The data in this table is sourced from UniChem at EBI.