Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3
SMILES CCCCc1cc(sc1c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)c1ccc2c(n1)c1nc(ccc1cc2)c1cc(c(s1)c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)CCCC
InChI Key LTEOUFVIFFOKHL-UHFFFAOYSA-N
Exact Mass 1537.838 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/LTEOUFVIFFOKHL-UHFFFAOYSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-11-02

starting time : 06:05:53 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-25195

id : 355690

Solvent : CDCl3

temperature : 298.062676549883 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177693369 pubchem
The data in this table is sourced from UniChem at EBI.