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/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3
SMILES COC1(OC)C(=C(C(=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
InChI Key TVLCMVFZPYWNLB-UHFFFAOYSA-N
Exact Mass 1099.363 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/TVLCMVFZPYWNLB-UHFFFAOYSA-N/CHMO0001148
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-19
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
date : 2025-08-23

starting time : 18:54:39 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-27879

id : 354234

Solvent : CDCl3

temperature : 297.991473558565 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
177693372 pubchem
The data in this table is sourced from UniChem at EBI.