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/C26H32B2O6/c1-23(2)24(3,4)32-27(31-23)19-13-9-17(10-14-19)21(29)22(30)18-11-15-20(16-12-18)28-33-25(5,6)26(7,8)34-28/h9-16H,1-8H3
SMILES O=C(C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI Key BDTMRQVYWGTPFO-UHFFFAOYSA-N
Molecular Formula C26H32B2O6
Exact Mass 462.151 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BDTMRQVYWGTPFO-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/BDTMRQVYWGTPFO-UHFFFAOYSA-N/CHMO0000593
Version
Author Michael Rotter
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:29:16.292996
MetadataModified 2025-02-04T13:29:16.293006
MetadataPublished 2025-01-21
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 298.0 K

PULPROG : zg30

number of scans : 16 scans

Title : Sep24-2024-braese

Date : 20240924

Starting time : 13.05 h

instrument : spect

label : MRO-48

id : 130637

Solvent used for referencing : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
68776148 PubChem
SCHEMBL3760918 SureChEMBL
The data in this table is sourced from UniChem at EBI.