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/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3
SMILES COC1(OC)C(=C(C(=C1c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C
InChI Key OVMMJPHKRLRVBM-UHFFFAOYSA-N
Exact Mass 1223.850 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OVMMJPHKRLRVBM-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/OVMMJPHKRLRVBM-UHFFFAOYSA-N/CHMO0001146
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear single quantum coherence
Measurement Variables
date : 2025-12-02

starting time : 04:02:24 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-26998

id : 355549

Solvent : CDCl3

temperature : 298.066269636072 K

PULPROG : hsqcedetgp

number of scans : 2 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177747864 pubchem
The data in this table is sourced from UniChem at EBI.