BMRB: 21073

Beta-proline alternating heterodimer made of 5-(2-(trifluoromethyl)phenyl)pyrrolidine-2,4-dicarboxylate monomeric units, Z conformation

Authors

Mantsyzov, A.B., Polshakov, V.I., Kudryavtsev, K.V.

Assembly

Beta-Proline dimer

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 43, ¹³C: 36 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	UVR	C	C	172.233	0.009
2	1	1	UVR	C1	C	137.572	0.009
3	1	1	UVR	C21	C	127.477	0.009
4	1	1	UVR	C31	C	125.521	0.009
5	1	1	UVR	C4	C	127.564	0.009
6	1	1	UVR	C32	C	131.536	0.009
7	1	1	UVR	C22	C	129.442	0.009
8	1	1	UVR	CA	C	60.578	0.009
9	1	1	UVR	CB	C	47.026	0.009
10	1	1	UVR	CD	C	59.533	0.009
11	1	1	UVR	CE	C	172.794	0.009
12	1	1	UVR	CG	C	34.812	0.009
13	1	1	UVR	CZ	C	52.079	0.009
14	1	1	UVR	H3	H	7.625	0.004
15	1	1	UVR	H4	H	7.371	0.004
16	1	1	UVR	H5	H	7.543	0.004
17	1	1	UVR	H6	H	7.785	0.004
18	1	1	UVR	HA	H	4.597	0.004
19	1	1	UVR	HB	H	2.936	0.004
20	1	1	UVR	HD	H	3.681	0.004
21	1	1	UVR	HG1	H	2.152	0.004
22	1	1	UVR	HG2	H	1.755	0.004
23	1	1	UVR	HZ1	H	3.724	0.004	1
24	1	1	UVR	HZ2	H	3.724	0.004	1
25	1	1	UVR	HZ3	H	3.724	0.004	1
26	1	2	UVR	C	C	169.835	0.009
27	1	2	UVR	C1	C	137.026	0.009
28	1	2	UVR	C21	C	127.505	0.009
29	1	2	UVR	C31	C	126.263	0.009
30	1	2	UVR	C4	C	128.190	0.009
31	1	2	UVR	C32	C	132.443	0.009
32	1	2	UVR	C22	C	129.827	0.009
33	1	2	UVR	CA	C	60.070	0.009
34	1	2	UVR	CB	C	48.666	0.009
35	1	2	UVR	CD	C	59.652	0.009
36	1	2	UVR	CE	C	171.100	0.009
37	1	2	UVR	CG	C	30.937	0.009
38	1	2	UVR	CZ	C	52.181	0.009
39	1	2	UVR	H3	H	7.614	0.004
40	1	2	UVR	H4	H	7.393	0.004
41	1	2	UVR	H5	H	7.564	0.004
42	1	2	UVR	H6	H	8.362	0.004
43	1	2	UVR	HA	H	5.243	0.004
44	1	2	UVR	HB	H	3.179	0.004
45	1	2	UVR	HD	H	4.290	0.004
46	1	2	UVR	HG1	H	2.356	0.004
47	1	2	UVR	HG2	H	1.956	0.004
48	1	2	UVR	HZ1	H	3.738	0.004	1
49	1	2	UVR	HZ2	H	3.738	0.004	1
50	1	2	UVR	HZ3	H	3.738	0.004	1
51	1	2	UVR	CM1	C	74.619	0.009
52	1	2	UVR	CM2	C	46.375	0.009
53	1	2	UVR	CM3	C	23.130	0.009
54	1	2	UVR	CM4	C	33.782	0.009
55	1	2	UVR	CM5	C	30.827	0.009
56	1	2	UVR	CM6	C	39.288	0.009
57	1	2	UVR	CM7	C	21.646	0.009
58	1	2	UVR	CM8	C	26.035	0.009
59	1	2	UVR	CM9	C	20.482	0.009
60	1	2	UVR	CM10	C	16.094	0.009
61	1	2	UVR	H1	H	4.220	0.004
62	1	2	UVR	H2	H	1.063	0.004
63	1	2	UVR	H31	H	1.496	0.004
64	1	2	UVR	H32	H	0.815	0.004
65	1	2	UVR	H41	H	1.506	0.004
66	1	2	UVR	H42	H	0.657	0.004
67	1	2	UVR	HM5	H	1.153	0.004
68	1	2	UVR	H61	H	1.015	0.004
69	1	2	UVR	H62	H	0.168	0.004
70	1	2	UVR	H71	H	0.698	0.004	1
71	1	2	UVR	H72	H	0.698	0.004	1
72	1	2	UVR	H73	H	0.698	0.004	1
73	1	2	UVR	H8	H	1.519	0.004
74	1	2	UVR	H91	H	0.749	0.004	1
75	1	2	UVR	H92	H	0.749	0.004	1
76	1	2	UVR	H93	H	0.749	0.004	1
77	1	2	UVR	H101	H	0.543	0.004	1
78	1	2	UVR	H102	H	0.543	0.004	1
79	1	2	UVR	H103	H	0.543	0.004	1

Release date

2016-07-05

Citation 1

Control of Azomethine Cycloaddition Stereochemistry by CF3 Group: Structural Diversity of Fluorinated β-Proline Dimers
Kudryavtsev, K.B., Mantsyzov, A.M., Ivantcova, P.V., Sokolov, M.B., Churakov, A., Brase, S., Zefirov, N.S., Polshakov, V.I.
Org. Lett. (2016), 18, 4698-4701, PubMed 27574905 , DOI 10.1021/acs.orglett.6b02327 , Abstract

Show more 2 citaions

Citation 2

Structural studies and anticancer activity of a novel class of β-peptides
Kudryavtsev, K.V., Yu, C., Ivantcova, P.M., Polshakov, V.I., Churakov, A.V., Brase, S., Zefirov, N.S., Guh, J.
Chem. Asian. J. (2015), 10, 383-389, PubMed 25408436 , DOI 10.1002/asia.201403171 , Abstract

Citation 3

Alternating asymmetric self-induction in functionalized pyrrolidine oligomers
Kudryavtsev, K.V., Ivantcova, P.M., Churakov, A.V., Wiedmann, S., Luy, B., Muhle-Goll, C., Zefirov, N.S., Brase, S.
Angew. Chem Int Ed Engl. (2013), 52, 12736-12740, PubMed 24123659 , DOI 10.1002/anie.201302862 , Abstract

Hide non-primary 2 citaions

Experiments performed 6 experiments Detail

Chemical shift validation 3 contents Detail