Dataset

1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C25H28N2O6/c1-2-15-32-24(30)26-14-8-7-13-22(23(28)29)27-25(31)33-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h2-6,9-12,21-22H,1,7-8,13-16H2,(H,26,30)(H,27,31)(H,28,29)/t22-/m1/s1
SMILES C=CCOC(=O)NCCCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2-c2c1cccc2
InChI Key OJBNDXHENJDCBA-JOCHJYFZSA-N
Molecular Formula C25H28N2O6
Exact Mass 452.500 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OJBNDXHENJDCBA-JOCHJYFZSA-N/CHMO0001148
License URL
Source https://www.chemotion-repository.net/inchikey/OJBNDXHENJDCBA-JOCHJYFZSA-N/CHMO0001148
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:18:53.079037
MetadataModified 2025-01-29T16:12:01.526897
MetadataPublished 2024-11-08
Related Molecule
Field Value
Measurement Technique 1H–13C heteronuclear multiple bond coherence
Measurement Variables
temperature : 300.0 K

PULPROG : hmbcgpndqf

number of scans : 8 scans

title : SVS-CC05206

date : 20240316

starting time : 0.56 h

instrument : spect

label : SV-434

id : 118440

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
51340505 PubChem
ZINC000015722156 ZINC
DTXSID40679799 EPA CompTox Dashboard
CB6365103 ChemicalBook
8829870 eMolecules
SCHEMBL178771 SureChEMBL
The data in this table is sourced from UniChem at EBI.