3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
0.6712 -0.4535 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 1.2560 -0.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 0.5228 1.5795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 -2.4390 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -2.8114 0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 0.1678 0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 1.4826 0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 0.5964 -0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 -0.5280 0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9280 -0.1673 1.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2659 0.0003 -1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 1.5241 -0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3420 0.8590 1.0974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8234 1.9997 -2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8509 1.9082 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 2.9079 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 0.8189 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 0.7503 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 0.2679 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 3.2291 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 0.5653 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 0.2267 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.5980 0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7103 -2.0914 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1998 -1.0042 -0.5238 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4394 -2.5138 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9645 -2.9342 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 -0.2109 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 -3.3314 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 2.3401 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 -0.0643 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 2.2738 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4698 2.8694 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 1.8086 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 1.8473 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0543 3.4978 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 3.0619 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 1.1089 -3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 0.0673 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 -0.8082 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 0.7833 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 4.0539 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 3.5046 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4830 -0.3456 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0286 -0.9661 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -2.3467 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -0.7801 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 -2.8202 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5942 -0.4395 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8365 -0.6130 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 -2.8338 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6952 -3.9958 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 -2.6750 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -4.4012 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 -3.1254 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -3.1335 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -2.3297 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -2.6371 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1411 0.5060 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0269 -0.3362 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 24 1 0 0 0 0
4 57 1 0 0 0 0
5 26 1 0 0 0 0
5 58 1 0 0 0 0
6 28 2 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 28 1 0 0 0 0
11 59 1 0 0 0 0
11 60 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1
4.3 InChlKey
GIBQQARAXHVEGD-BSOLPCOYSA-N
4.4 Canonical SMILES
CC(C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)N)N)O
4.5 lsomeric SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
