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/C90H50NS21.CHF3O3S/c1-91-32-30-49(31-33-91)77-42-54(61-18-21-66(100-61)82-47-55(62-19-22-64(101-62)78-43-50(57-10-2-34-92-57)84(107-78)70-14-6-38-96-70)89(111-82)75-28-25-67(104-75)80-45-52(59-12-4-36-94-59)86(109-80)72-16-8-40-98-72)88(106-77)74-27-24-69(103-74)83-48-56(63-20-23-65(102-63)79-44-51(58-11-3-35-93-58)85(108-79)71-15-7-39-97-71)90(112-83)76-29-26-68(105-76)81-46-53(60-13-5-37-95-60)87(110-81)73-17-9-41-99-73;2-1(3,4)8(5,6)7/h2-48H,1H3;(H,5,6,7)/q+1;/p-1
SMILES FC(S(=O)(=O)[O-])(F)F.C[n+]1ccc(cc1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1
InChI Key XONBHTJVTAFJBY-UHFFFAOYSA-M
Exact Mass 1967.801 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XONBHTJVTAFJBY-UHFFFAOYSA-M/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/XONBHTJVTAFJBY-UHFFFAOYSA-M/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 : 2025-11-17

starting time : 18:09:07 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-26088

id : 355381

Solvent : None

temperature : 297.996414052075 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177747867 pubchem
The data in this table is sourced from UniChem at EBI.