Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C21H18O4/c22-21(23)18-11-12-19(24-14-16-7-3-1-4-8-16)20(13-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)
SMILES OC(=O)c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
InChI Key BYOKJLCIKSFPDU-UHFFFAOYSA-N
Molecular Formula C21H18O4
Exact Mass 334.365 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BYOKJLCIKSFPDU-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/BYOKJLCIKSFPDU-UHFFFAOYSA-N/CHMO0000593
Version
Author Michael Mertens
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:55:25.341839
MetadataModified 2025-01-29T16:47:15.140494
MetadataPublished 2024-12-03
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 297.9 K

PULPROG : zg30

number of scans : 16 scans

Title : Mertens

Date : 20240510

Starting time : 7.58 h

instrument : spect

label : MWM-84

id : 128215

Solvent used for referencing : DMSO

Data-Source Molecule ID Data-Source
12904258 eMolecules
1570-05-4 ACToR
SCHEMBL1600077 SureChEMBL
15896662 PubChem: Thomson Pharma
10854155 PubChem
DTXSID40445890 EPA CompTox Dashboard
ZINC000002386306 ZINC
CB9234790 ChemicalBook
J1.357.899K Nikkaji
The data in this table is sourced from UniChem at EBI.