Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

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
InChI Key KUOCHNVVGBIYKU-UHFFFAOYSA-N
Exact Mass 1249.993 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0001148
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • 2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-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]-3-hexylthiophen-2-yl]methylidene]propanedinitrile
    • Field Value
    Measurement Technique 1H–13C heteronuclear multiple bond coherence
    Measurement Variables
    date : 2025-03-13

    starting time : 21:26:41 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : ComP-24306

    id : 355611

    Solvent : CDCl3

    temperature : 300.0129 K

    PULPROG : hmbcgpndqf

    number of scans : 8 scans

    instrument : spect

    Name : TopSpin

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