Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
SMILES CSc1ccccc1B(O)O
InChI Key QXBWTYBCNFKURT-UHFFFAOYSA-N
Exact Mass 168.021 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:19:38.188584
MetadataModified 2024-09-23T09:25:40.305944
MetadataPublished 2024-08-06
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 298.0 K K

Puls programme : zgpg60_ncl

Number of scans : 128

Title : GH_168618-42-6_CDCl3

Date : 20240710

Start time : 14.06 h

Instrument : AVIII300

Label : GEH-43

ID : 118680

Solvent : chloroform-D1 (CDCl3)

Temperature : 298.0 K K

Puls programme : zgpg30

Number of scans : 256

Title : GH_168618-42-6_DMSO

Date : 20240711

Start time : 21.08 h

Instrument : spect

Label : GEH-43

ID : 118680

Solvent : DMSO

Data-Source Molecule ID Data-Source
2773543 PubChem
103022599 PubChem: Thomson Pharma
168618-42-6 ACToR
ZINC000169743387 ZINC
CB7116432 ChemicalBook
CHEMBL352894 ChEMBL
516830 eMolecules
DTXSID30378542 EPA CompTox Dashboard
J1.281.213B Nikkaji
MolPort-000-139-853 MolPort
20209525 NMRShiftDB
SCHEMBL24389 SureChEMBL
MCULE-9344913922 Mcule
The data in this table is sourced from UniChem at EBI.