3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
3.6973 -3.8615 0.5125 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 -4.6423 3.0455 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 -2.9901 -1.3246 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 -1.9469 1.1741 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 2.2152 0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 3.4764 0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 2.1004 -1.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2651 -0.9725 -3.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 -0.2221 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6480 1.1621 -0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5219 0.2026 -0.3533 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6279 1.6661 -0.8463 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0666 1.3021 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 2.4971 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -1.3466 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 -0.7020 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 2.5686 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 -0.6439 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 3.8301 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 2.3060 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2833 2.5543 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 -2.6792 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 -1.0330 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0995 -1.7444 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.4878 -2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1151 3.0000 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -3.6983 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3559 -2.0520 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -2.5728 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 -1.3160 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 -3.3847 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -2.3585 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3274 2.8711 2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 4.4534 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 2.4492 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 1.4369 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 0.2364 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 1.8487 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 0.3810 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0433 1.3741 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 3.0663 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 4.6706 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 3.9985 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 3.9114 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 3.0478 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 1.3160 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 2.4328 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8813 3.3756 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8334 1.6226 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2110 2.7019 -2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -0.0183 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 0.2751 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 -4.7320 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 -1.7937 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6839 -1.1569 -3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5031 -2.9973 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9292 3.2208 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 1.8267 2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 3.4565 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 5.0313 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 4.9819 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 4.5175 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0942 3.0016 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 1.3923 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0806 2.4959 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 31 1 0 0 0 0
3 22 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 26 1 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 41 1 0 0 0 0
8 18 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 18 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 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 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
25 30 2 0 0 0 0
25 52 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
27 31 2 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
30 32 1 0 0 0 0
30 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
4.2 InChl
InChI=1S/C27H30Cl2F2N2O2/c1-25(2,3)13-20-27(14-32,17-11-10-15(28)12-19(17)30)21(16-8-7-9-18(29)22(16)31)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13H2,1-6H3/t20-,21-,23+,27-/m0/s1
4.3 InChlKey
GVUURVYUUHABAS-HKTPZVOJSA-N
4.4 Canonical SMILES
CC(C)(C)CC1C(C(C(N1)C(=O)OC(C)(C)C)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)OC(C)(C)C)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
