Dataset
![molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
| InChI | InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12) |
|---|---|
| SMILES | O=c1[nH]c2ccccc2nc1C |
| InChI Key | BMIMNRPAEPIYDN-UHFFFAOYSA-N |
| Molecular Formula | C9H8N2O |
| Exact Mass | 160.173 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/BMIMNRPAEPIYDN-UHFFFAOYSA-N/NMR/13C/DMSO/100.1 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/BMIMNRPAEPIYDN-UHFFFAOYSA-N/NMR/13C/DMSO/100.1 |
| Version | |
| Author | Simone Gräßle |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-06T21:35:08.453215 |
| MetadataModified | 2024-09-07T14:08:40.620307 |
| MetadataPublished | 2015-10-30 |
| Field | Value |
|---|---|
| Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL157238 | ChEMBL |
| CB7774995 | ChemicalBook |
| UNOJIQ | CCDC |
| J48.377J | Nikkaji |
| 167821 | ChEBI |
| DTXSID30161219 | EPA CompTox Dashboard |
| ZINC000008615434 | ZINC |
| 1566002 | eMolecules |
| 711997 | eMolecules |
| PD021324 | ProbesDrugs |
| SCHEMBL536562 | SureChEMBL |
| 26384 | PubChem |
| 14003-34-0 | ACToR |
| 16117989 | PubChem: Thomson Pharma |
| 15561116 | PubChem: Thomson Pharma |
| 20050528 | NMRShiftDB |
| MCULE-2369055906 | Mcule |
| The data in this table is sourced from UniChem at EBI. | |