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/C18H28N6OP.F6P/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-7(2,3,4,5)6/h1-2,9-10H,3-8,11-16H2;/q+1;-1
SMILES C1CCN(C1)[P+](N1CCCC1)(N1CCCC1)On1nnc2c1cccc2.F[P-](F)(F)(F)(F)F
InChI Key VIAFLMPQBHAMLI-UHFFFAOYSA-N
Molecular Formula C18H28F6N6OP2
Exact Mass 520.392 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VIAFLMPQBHAMLI-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VIAFLMPQBHAMLI-UHFFFAOYSA-N/CHMO0000595
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:19:16.048903
MetadataModified 2025-01-29T16:12:23.942650
MetadataPublished 2024-11-08
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : SVS-CC01007

Date : 20240305

Start time : 7.53 h

Instrument : spect

Label : SV-432

ID : 118438

Solvent : MeOD

Temperature : 300.0 K K

Puls programme : zgpg30

Number of scans : 1024

Title : SVS-CC01007

Date : 20240311

Start time : 16.10 h

Instrument : spect

Label : SV-432

ID : 118438

Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID Data-Source
SCHEMBL2507036 SureChEMBL
15181804 PubChem: Thomson Pharma
DTXSID40369209 EPA CompTox Dashboard
MCULE-5206416172 Mcule
2724699 PubChem
480231 eMolecules
The data in this table is sourced from UniChem at EBI.