Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)
SMILES OC(=O)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1
InChI Key HXMGAWQWWGPJEO-UHFFFAOYSA-N
Exact Mass 1770.623 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HXMGAWQWWGPJEO-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/HXMGAWQWWGPJEO-UHFFFAOYSA-N/CHMO0001150
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
  • 4,5-bis[5-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    date : 2025-11-14

    starting time : 12:52:59 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : ComP-26083

    id : 355386

    Solvent : None

    temperature : 297.985185657734 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    177747870 pubchem
    The data in this table is sourced from UniChem at EBI.