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
8.7468 -0.7116 -0.5239 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0895 -2.0926 -0.7960 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5100 -0.5962 -2.3084 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 -2.8141 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1702 0.4658 -0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 1.0198 1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 -0.5862 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 0.8342 -1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 -0.1334 0.3533 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3788 0.4376 0.8481 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 1.6215 0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 -0.6903 1.1188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5326 -1.4874 -0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6203 -0.2374 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 -0.7660 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6340 0.4951 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 -3.6653 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 0.3955 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4472 1.0957 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 1.7069 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -5.0562 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4512 0.3857 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3119 2.5683 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8560 0.9585 -2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 1.1851 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3628 1.1288 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 0.2293 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8799 1.9751 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 0.1760 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2358 1.9217 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0748 1.0224 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4546 -0.7862 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7686 -1.2920 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 -1.5123 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 -1.0020 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 0.7122 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4050 0.0366 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -1.4312 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 1.2852 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -3.7096 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -3.2937 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 2.5101 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 1.9263 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 -5.0374 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 -5.4472 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4296 -5.7416 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4768 0.6488 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3673 0.6388 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3497 -0.7029 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1697 3.1406 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4043 3.0055 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2807 2.7575 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 1.4186 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1125 1.4260 -3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9058 -0.0969 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 1.8218 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -0.4382 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 2.7103 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6402 2.5853 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1280 0.9979 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 16 2 0 0 0 0
7 18 2 0 0 0 0
8 25 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 20 1 0 0 0 0
11 25 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 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 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S,4S)-3-ethoxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C21H28F3N3O5/c1-5-31-16-12-27(19(30)32-20(2,3)4)11-15(16)26-17(28)10-25-18(29)13-7-6-8-14(9-13)21(22,23)24/h6-9,15-16H,5,10-12H2,1-4H3,(H,25,29)(H,26,28)/t15-,16-/m0/s1
4.3 InChlKey
OLECVIGXTCYZDD-HOTGVXAUSA-N
4.4 Canonical SMILES
CCOC1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)OC(C)(C)C
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
