3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
5.3588 -0.2102 0.8165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -5.6288 1.1965 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4339 -1.6009 -1.8402 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 -0.4291 1.3859 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4061 3.2995 2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 2.9285 2.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8784 1.9155 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 0.2516 -3.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5175 -0.0187 -0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9536 0.4518 -0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3079 1.0471 0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5684 2.3231 0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1025 -0.0933 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 0.0326 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 -1.4442 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 1.2795 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 0.1333 -1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 2.8707 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 1.4957 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -0.5214 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 -0.7899 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 -2.1545 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 -2.0282 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 0.5143 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0677 2.2608 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -3.4489 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 -3.3224 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 0.7304 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 2.4769 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -4.0328 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 1.7118 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1319 0.2513 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 0.7048 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 3.1548 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 -1.1565 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 0.3967 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 2.4004 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 1.6054 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 1.8380 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 2.1686 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5910 -0.4681 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3949 -1.5698 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6161 0.0458 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 -0.8512 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 -1.8167 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 -0.3536 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -1.5146 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 2.8477 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 -3.9896 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -3.7635 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 3.2328 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2956 3.6617 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4415 1.8898 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 30 1 0 0 0 0
3 22 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 52 1 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 17 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C23H22Cl2F2N2O2/c1-22(2,3)10-17-23(11-28,14-8-7-12(24)9-16(14)26)18(20(29-17)21(30)31)13-5-4-6-15(25)19(13)27/h4-9,17-18,20,29H,10H2,1-3H3,(H,30,31)/t17-,18-,20+,23-/m0/s1
4.3 InChlKey
IIEWBFYJGJATRB-DWXLDPMZSA-N
4.4 Canonical SMILES
CC(C)(C)CC1C(C(C(N1)C(=O)O)C2=C(C(=CC=C2)Cl)F)(C#N)C3=C(C=C(C=C3)Cl)F
4.5 lsomeric SMILES
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)O)C2=C(C(=CC=C2)Cl)F)(C#N)C3=C(C=C(C=C3)Cl)F
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
