Dataset
1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
Chemical Info
InChI | InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H |
---|---|
SMILES | O=Cc1cocc1 |
InChI Key | AZVSIHIBYRHSLB-UHFFFAOYSA-N |
Molecular Formula | C5H4O2 |
Exact Mass | 96.084 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/AZVSIHIBYRHSLB-UHFFFAOYSA-N/CHMO0001146 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/AZVSIHIBYRHSLB-UHFFFAOYSA-N/CHMO0001146 |
Version | |
Author | Sylvia Vanderheiden-Schroen |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T03:56:09.040692 |
MetadataModified | 2024-09-08T03:56:09.040697 |
MetadataPublished | 2024-06-26 |
Field | Value |
---|---|
Measurement Technique | 1H–13C heteronuclear single quantum coherence |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
MTBLC87609 | Metabolights |
55501 | Brenda |
23843 | Brenda |
CB0740540 | ChemicalBook |
120728 | Brenda |
494170 | eMolecules |
15461794 | PubChem: Thomson Pharma |
498-60-2 | ACToR |
POB632X444 | FDA SRS |
PD157968 | ProbesDrugs |
87609 | ChEBI |
50486228 | BindingDB |
HY-76224 | MedChemExpress |
J95.449G | Nikkaji |
DTXSID40198076 | EPA CompTox Dashboard |
ZINC000002040441 | ZINC |
CHEMBL2228160 | ChEMBL |
SCHEMBL133204 | SureChEMBL |
10351 | PubChem |
20026153 | NMRShiftDB |
The data in this table is sourced from UniChem at EBI. |