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/C21H22P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
SMILES CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key XMQSELBBYSAURN-UHFFFAOYSA-M
Exact Mass 385.277 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XMQSELBBYSAURN-UHFFFAOYSA-M/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XMQSELBBYSAURN-UHFFFAOYSA-M/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:04:25.586984
MetadataModified 2024-09-23T09:25:27.184927
MetadataPublished 2024-07-05
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : SVS-CCP-390

Date : 20240411

Start time : 11.53 h

Instrument : spect

Label : CCP-376

ID : 137612

Solvent : DMSO

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 512

Title : SVS-CCP-390

Date : 20240411

Start time : 12.28 h

Instrument : spect

Label : CCP-376

ID : 137612

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
CB5692318 ChemicalBook
CB3501775 ChemicalBook
6228-47-3 ACToR
531165 eMolecules
16076144 PubChem: Thomson Pharma
SCHEMBL164032 SureChEMBL
CHEMBL3334701 ChEMBL
MolPort-000-701-954 MolPort
80374 PubChem
MCULE-8389949160 Mcule
The data in this table is sourced from UniChem at EBI.