Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1
SMILES CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
InChI Key LJOQGZACKSYWCH-WZBLMQSHSA-N
Molecular Formula C20H26N2O2
Exact Mass 326.433 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LJOQGZACKSYWCH-WZBLMQSHSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/LJOQGZACKSYWCH-WZBLMQSHSA-N/CHMO0001150
Version
Author Johannes Liermann
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:47:58.811654
MetadataModified 2025-01-29T16:40:22.647372
MetadataPublished 2024-12-02
Related Molecule
Field Value
Measurement Technique 1H–1H correlation spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000000389626 ZINC
DTXSID70878516 EPA CompTox Dashboard
MTBLC135994 Metabolights
SCHEMBL109600 SureChEMBL
31J3Q51T6L FDA SRS
PD072019 ProbesDrugs
15372048 PubChem: Thomson Pharma
121515 PubChem
25721979 eMolecules
CHEMBL588934 ChEMBL
135994 ChEBI
4570 DrugCentral
TEKCAP CCDC
HY-42034 MedChemExpress
DB13718 DrugBank
CB1473146 ChemicalBook
The data in this table is sourced from UniChem at EBI.