BMRB Entry 21071

Title:
Beta-proline homodimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units, Z conformation
Deposition date:
2016-06-15
Original release date:
2018-10-01
Authors:
Mantsyzov, Alexey; Polshakov, Vladimir; Kudryavtsev, Konstantin
Citation:

Citation: Kudryavtsev, Konstantin; Mantsyzov, Alexey; Ivantcova, Polina; Sokolov, Mikhail; Churakov, Andrei; Brase, Stefan; Zefirov, Nikolay; Polshakov, Vladimir. "Control of Azomethine Cycloaddition Stereochemistry by CF3 Group: Structural Diversity of Fluorinated beta-Proline Dimers"  Org. Lett. 18, 4698-4701 (2016).
PubMed: 27574905

Assembly members:

Assembly members:
Beta-Proline_dimer, polymer, 2 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Beta-Proline_dimer: XX

Data sets:
Data typeCount
13C chemical shifts36
1H chemical shifts43

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1Beta-Proline dimer1

Entities:

Entity 1, Beta-Proline dimer 2 residues - Formula weight is not available

1   UVRUVR

Samples:

sample_1: Beta-Proline dimer5 – 7 mM; chloroform, [U-2H], 100%

sample_conditions_1: temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H ROESYsample_1isotropicsample_conditions_1
2D 1H-13C HMBCsample_1isotropicsample_conditions_1

Software:

CNSSOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

SPARKY, Goddard - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TOPSPIN v2.1, Bruker Biospin - collection

NMR spectrometers:

  • Bruker Avance 600 MHz