Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C30H18O2/c31-29(27-19-15-25(16-20-27)13-11-23-7-3-1-4-8-23)30(32)28-21-17-26(18-22-28)14-12-24-9-5-2-6-10-24/h1-10,15-22H
SMILES	O=C(C(=O)c1ccc(cc1)C#Cc1ccccc1)c1ccc(cc1)C#Cc1ccccc1
InChI Key	IOTXVPQBEQEMNN-UHFFFAOYSA-N
Exact Mass	410.463 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IOTXVPQBEQEMNN-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/IOTXVPQBEQEMNN-UHFFFAOYSA-N/CHMO0000595
Version
Author	Sarah Wulff
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-02-03
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-05-24 Start time : 03:25:13 UTC Creator : Aleksandra Vranic Label : AVC-701 ID : 362396 Solvent : DMSO Temperature : 298.0014 K K Puls programme : zgpg30 Number of scans : 3072 Instrument : Avance NEO Name : TopSpin

Data-Source Molecule ID	Data-Source
3753633	surechembl
3522678	pubchem
Molport-003-004-133	molport
The data in this table is sourced from UniChem at EBI.