Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C27H28N2O5/c1-5-28(6-2)19-11-9-17-13-21(26(31)33-23(17)15-19)25(30)22-14-18-10-12-20(29(7-3)8-4)16-24(18)34-27(22)32/h9-16H,5-8H2,1-4H3
SMILES CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)c1cc2ccc(cc2oc1=O)N(CC)CC)CC
InChI Key SANIRTQDABNCHF-UHFFFAOYSA-N
Molecular Formula C27H28N2O5
Exact Mass 460.522 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SANIRTQDABNCHF-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/SANIRTQDABNCHF-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:17:03.060572
MetadataModified 2025-01-29T16:10:09.296743
MetadataPublished 2024-10-17
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : cosygpppqf

number of scans : 1 scans

title : SG-V4299 (7-14)

date : 20240817

starting time : 5.14 h

instrument : spect

label : SG-3805

id : 320757

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
63226-13-1 ACToR
113160 PubChem
717920 eMolecules
MCULE-3971976340 Mcule
SCHEMBL51872 SureChEMBL
DTXSID6069799 EPA CompTox Dashboard
ZINC000001784481 ZINC
J438.254D Nikkaji
CB3213755 ChemicalBook
FOGVAB CCDC
The data in this table is sourced from UniChem at EBI.