Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C20H32B2O4/c1-13-11-16(22-25-19(7,8)20(9,10)26-22)14(2)12-15(13)21-23-17(3,4)18(5,6)24-21/h11-12H,1-10H3
SMILES CC1(C)OB(OC1(C)C)c1cc(C)c(cc1C)B1OC(C(O1)(C)C)(C)C
InChI Key PGUJTLXJHQLAPJ-UHFFFAOYSA-N
Molecular Formula C20H32B2O4
Exact Mass 358.088 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PGUJTLXJHQLAPJ-UHFFFAOYSA-N/NMR/1H/CDCl3/500
License URL
Source https://www.chemotion-repository.net/inchikey/PGUJTLXJHQLAPJ-UHFFFAOYSA-N/NMR/1H/CDCl3/500
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T22:42:53.387345
MetadataModified 2024-09-07T12:07:24.428790
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J1.429.352C Nikkaji
ZAPYOH CCDC
SCHEMBL12374406 SureChEMBL
CB62490373 ChemicalBook
ZINC000169904431 ZINC
DTXSID60479172 EPA CompTox Dashboard
29814903 eMolecules
12173626 PubChem
The data in this table is sourced from UniChem at EBI.