Dataset
![molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
| InChI | InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H |
|---|---|
| SMILES | c1ccc2c(c1)oc1c2cccc1 |
| InChI Key | TXCDCPKCNAJMEE-UHFFFAOYSA-N |
| Molecular Formula | C12H8O |
| Exact Mass | 168.191 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/TXCDCPKCNAJMEE-UHFFFAOYSA-N/CHMO0000595 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/TXCDCPKCNAJMEE-UHFFFAOYSA-N/CHMO0000595 |
| Version | |
| Author | Grace Hunt |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:29:07.510214 |
| MetadataModified | 2024-09-08T04:29:07.510220 |
| MetadataPublished | 2024-08-09 |
| Field | Value |
|---|---|
| Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL277497 | ChEMBL |
| C07729 | KEGG Ligand |
| 28145 | ChEBI |
| 1IT | PDBe |
| 13277 | Brenda |
| DTXSID2021993 | EPA CompTox Dashboard |
| DBZFUR | CCDC |
| HMDB0251164 | Human Metabolome Database |
| J2.522D | Nikkaji |
| 50408362 | BindingDB |
| 15339646 | PubChem: Thomson Pharma |
| SCHEMBL8207 | SureChEMBL |
| 132-64-9 | ACToR |
| 8U54U639VI | FDA SRS |
| 490003 | eMolecules |
| 48985 | Brenda |
| ZINC000003861058 | ZINC |
| CB0338385 | ChemicalBook |
| 28145 | Rhea |
| 568 | PubChem |
| 10008777 | NMRShiftDB |
| MCULE-9430669072 | Mcule |
| The data in this table is sourced from UniChem at EBI. | |