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/C78H100N2S6Si2/c1-15-23-31-55-57(33-25-17-3)75(83-65(55)49-51-87(9,10)11)67-45-47-69(81-67)77-61(37-29-21-7)59(35-27-19-5)73(85-77)63-43-41-53-39-40-54-42-44-64(80-72(54)71(53)79-63)74-60(36-28-20-6)62(38-30-22-8)78(86-74)70-48-46-68(82-70)76-58(34-26-18-4)56(32-24-16-2)66(84-76)50-52-88(12,13)14/h39-48H,15-38H2,1-14H3
SMILES CCCCc1c(sc(c1CCCC)c1ccc(s1)c1sc(c(c1CCCC)CCCC)C#C[Si](C)(C)C)c1ccc2c(n1)c1nc(ccc1cc2)c1sc(c(c1CCCC)CCCC)c1ccc(s1)c1sc(c(c1CCCC)CCCC)C#C[Si](C)(C)C
InChI Key GYZQZKRFMRAJKA-UHFFFAOYSA-N
Exact Mass 1314.203 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GYZQZKRFMRAJKA-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/GYZQZKRFMRAJKA-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 : 2025-11-09

starting time : 13:16:49 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-24728

id : 355733

Solvent : CDCl3

temperature : 298.028662000624 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
11564411 PubChem
16666515 PubChem: Thomson Pharma
J2.311.694D Nikkaji
The data in this table is sourced from UniChem at EBI.