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
5.3414 -0.3559 -0.8497 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 -5.6396 -1.1977 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 -1.6316 1.8406 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 -0.4812 -1.4008 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 3.2926 -2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 3.0188 -2.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 1.9886 0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1873 0.2694 3.1233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5174 0.0131 0.5064 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9404 0.5282 0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3356 1.0546 -0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5003 2.3571 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1014 0.0163 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4969 0.0625 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -1.4225 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7927 1.2406 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 0.1572 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 2.9157 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -0.7272 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 -0.4991 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 1.5349 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -2.1635 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 -1.9853 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 0.4467 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 2.2078 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 -3.4674 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -3.2891 -1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 0.6201 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 2.3811 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4177 -4.0301 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 1.5873 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 0.3411 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 0.7137 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 3.1794 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 0.5445 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 -1.0339 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 2.2515 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5258 -0.8083 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 -0.2559 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 -1.7464 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 -0.4445 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6187 0.0594 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3832 -1.5490 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8697 1.6296 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7238 2.1665 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 1.9472 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 -1.4467 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 2.8154 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 -4.0326 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0376 -3.7135 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 3.1260 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 3.6592 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5027 1.7321 1.1008 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
(2S,3R,4S,5R)-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-/m1/s1
4.3 InChlKey
IIEWBFYJGJATRB-YGLGAKQISA-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
