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/C24H24N4O4S3/c29-21(25-27-23(31)19-11-13-5-1-3-7-15(13)33-19)17-9-10-18(35-17)22(30)26-28-24(32)20-12-14-6-2-4-8-16(14)34-20/h9-12H,1-8H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
SMILES O=C(c1ccc(s1)C(=O)NNC(=O)c1cc2c(s1)CCCC2)NNC(=O)c1cc2c(s1)CCCC2
InChI Key BYHCCHZNDGZVKM-UHFFFAOYSA-N
Exact Mass 528.667 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BYHCCHZNDGZVKM-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/BYHCCHZNDGZVKM-UHFFFAOYSA-N/CHMO0001148
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
date : 2025-11-27

starting time : 22:47:14 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-21921

id : 356463

Solvent : DMSO

temperature : 297.998060883245 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
J1.252.806J Nikkaji
10816007 PubChem
15856117 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.