3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-0.1635 5.2087 -0.5163 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 2.2974 -4.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 -0.5486 -2.0714 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 2.3721 -1.0958 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 -2.6194 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 1.6286 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5103 -2.1702 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1457 -0.0698 -1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 -2.1229 1.4528 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 -0.5127 0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5213 0.3810 2.9401 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 -0.2189 0.6321 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2299 -1.7676 0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8489 0.1598 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1929 -0.9908 1.4606 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4975 -2.5701 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 -4.0380 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 0.4198 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 1.5729 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0580 -1.4853 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 0.1184 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 -4.0237 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 -4.8209 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8041 -4.7531 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 0.2100 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 1.2103 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4966 2.6182 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2499 1.8234 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2670 0.7905 -2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 1.7911 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 3.9138 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 3.1189 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3969 1.5810 -2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0756 4.1642 1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 -0.6109 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 0.4617 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -1.7957 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 0.3496 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 -1.9078 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9381 -0.8351 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 2.6227 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2818 -0.9526 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -2.0180 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 0.0933 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.7796 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3554 -2.0597 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -2.5711 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 -2.9850 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 -5.0312 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 -3.3739 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3751 -3.6980 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 -5.8992 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -4.6034 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -4.6503 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8242 -5.7807 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6705 -4.2271 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9311 -4.7958 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 1.4093 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 1.0546 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8417 0.3738 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 0.6180 -3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7500 2.4051 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 3.3157 3.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 5.1687 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 -2.6693 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 1.1929 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 -2.8476 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 3.4420 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 2.2161 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0274 3.0160 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 -2.2392 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 33 1 0 0 0 0
3 25 1 0 0 0 0
4 27 1 0 0 0 0
5 20 2 0 0 0 0
6 36 1 0 0 0 0
6 41 1 0 0 0 0
7 42 1 0 0 0 0
7 71 1 0 0 0 0
8 42 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 48 1 0 0 0 0
10 20 1 0 0 0 0
10 35 1 0 0 0 0
10 60 1 0 0 0 0
11 21 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 58 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 59 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 2 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
40 42 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
4.2 InChl
InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1
4.3 InChlKey
TVTXCJFHQKSQQM-LJQIRTBHSA-N
4.4 Canonical SMILES
CC(C)(C)CC1C(C(C(N1)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F
4.5 lsomeric SMILES
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)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
