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/C48H45N5S4/c1-6-7-8-9-10-11-12-13-14-15-16-53-37-23-43(41-21-33-17-29(2)45(35(25-49)26-50)31(4)19-39(33)54-41)56-47(37)48-38(53)24-44(57-48)42-22-34-18-30(3)46(36(27-51)28-52)32(5)20-40(34)55-42/h17-24H,6-16H2,1-5H3
SMILES CCCCCCCCCCCCn1c2cc(sc2c2c1cc(s2)c1sc2c(c1)C=C(C(=C(C#N)C#N)C(=C2)C)C)c1sc2c(c1)C=C(C(=C(C#N)C#N)C(=C2)C)C
InChI Key QDDRYCXSKYBATH-UHFFFAOYSA-N
Exact Mass 820.164 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QDDRYCXSKYBATH-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/QDDRYCXSKYBATH-UHFFFAOYSA-N/CHMO0001148
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
date : 2025-11-01

starting time : 15:19:43 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-28204

id : 354218

Solvent : CDCl3

temperature : 297.993449755969 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177693368 pubchem
The data in this table is sourced from UniChem at EBI.