Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C21H23NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)/t19-/m1/s1
SMILES CCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2-c2c1cccc2
InChI Key VCFCFPNRQDANPN-LJQANCHMSA-N
Molecular Formula C21H23NO4
Exact Mass 353.412 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VCFCFPNRQDANPN-LJQANCHMSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VCFCFPNRQDANPN-LJQANCHMSA-N/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:19:03.306313
MetadataModified 2025-01-29T16:12:11.577205
MetadataPublished 2024-11-08
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : SVS-C05123

Date : 20240304

Start time : 23.39 h

Instrument : spect

Label : SV-433

ID : 118439

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL7420121 SureChEMBL
513368 eMolecules
DTXSID20373243 EPA CompTox Dashboard
ZINC000004521508 ZINC
CB9134357 ChemicalBook
J1.882.595C Nikkaji
2756111 PubChem
The data in this table is sourced from UniChem at EBI.