Dataset
11B nuclear magnetic resonance spectroscopy (11B NMR)
Chemical Info
InChI | InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3 |
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SMILES | CC1(C)OB(OC1(C)C)c1scc2c1OCCO2 |
InChI Key | HRLHWIMNIQOHRF-UHFFFAOYSA-N |
Molecular Formula | C12H17BO4S |
Exact Mass | 268.137 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.14272/HRLHWIMNIQOHRF-UHFFFAOYSA-N/CHMO0000594 |
License URL | |
Source | https://www.chemotion-repository.net/inchikey/HRLHWIMNIQOHRF-UHFFFAOYSA-N/CHMO0000594 |
Version | |
Author | Steffen Otterbach |
Maintainer | Chemotion Repository |
Language | english |
MetadataCreated | 2024-09-08T01:55:22.466919 |
MetadataModified | 2024-09-08T01:55:22.466924 |
MetadataPublished | 2023-11-13 |
Field | Value |
---|---|
Measurement Technique | 11B nuclear magnetic resonance spectroscopy |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
727568 | eMolecules |
15417854 | PubChem |
DTXSID10572586 | EPA CompTox Dashboard |
ZINC000169743716 | ZINC |
SCHEMBL4342060 | SureChEMBL |
CB4105769 | ChemicalBook |
OQUTAW | CCDC |
J1.171.196K | Nikkaji |
The data in this table is sourced from UniChem at EBI. |