Dataset

heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)

dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)

Chemical Information

molecular Image
InChI InChI=1S/C76H74N2S2/c1-73(2,3)53-25-33-65-61(43-53)62-44-54(74(4,5)6)26-34-66(62)77(65)57-29-21-51(22-30-57)69-37-39-71(79-69)59-41-47-13-17-49(59)19-15-48-14-18-50(20-16-47)60(42-48)72-40-38-70(80-72)52-23-31-58(32-24-52)78-67-35-27-55(75(7,8)9)45-63(67)64-46-56(76(10,11)12)28-36-68(64)78/h13-14,17-18,21-46H,15-16,19-20H2,1-12H3
SMILES CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
InChI Key UJWZEMBRPRMIEA-UHFFFAOYSA-N
Molecular Formula C76H74N2S2
Exact Mass 1079.544 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UJWZEMBRPRMIEA-UHFFFAOYSA-N/CHMO0001071
License URL
Source https://www.chemotion-repository.net/inchikey/UJWZEMBRPRMIEA-UHFFFAOYSA-N/CHMO0001071
Version
Author Steffen Otterbach
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-13
Related Molecule
  • 3,6-ditert-butyl-9-[4-[5-[11-[5-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]thiophen-2-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]thiophen-2-yl]phenyl]carbazole
    • Field Value
    Measurement Technique heteronuclear single quantum coherence total correlation spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    169408873 PubChem
    The data in this table is sourced from UniChem at EBI.