3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 95 0 0 0 0 0 0 0999 V2000
-6.7549 4.8714 -1.8804 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3405 4.2974 2.9743 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -6.3774 -1.5983 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 -7.5720 -0.3896 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -8.3908 -0.9008 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1086 2.2448 2.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 -6.6920 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 2.2539 -1.6812 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 3.8726 -0.7929 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0044 3.0586 -2.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8721 1.0499 0.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 -0.0015 1.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -1.9005 0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6058 1.6866 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0856 1.1267 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7827 3.2081 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9199 1.5989 -2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5928 3.6055 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 1.7315 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 3.2613 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 2.8667 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 4.3959 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 1.3652 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 1.1707 -2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 0.3981 -1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 4.9554 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -1.0068 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5909 -0.5698 2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7158 -1.5780 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0794 -1.7065 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1618 -0.7578 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -0.8609 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -2.8441 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 -3.0138 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 0.9434 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 0.2507 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6580 4.5524 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 -3.8336 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 4.4934 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7335 4.2395 1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 -5.1164 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5242 -3.5118 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0241 4.1216 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9542 3.8675 2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0995 3.8087 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 -6.0771 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 -4.4724 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 -5.7550 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -7.2576 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0419 1.4397 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0692 0.0296 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2659 3.6168 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7997 3.6967 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9253 1.1621 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 1.2439 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6108 4.6982 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6348 3.2781 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 1.1817 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 1.0365 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 3.6952 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 2.8071 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 2.4080 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 3.3149 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 4.9480 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 5.0955 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5718 3.3366 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4078 1.5776 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 0.5021 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7738 0.0389 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1869 1.3771 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 5.8285 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 5.3551 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9365 -0.6544 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5898 0.0819 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0228 -1.5320 2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 -1.3273 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 -2.6872 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.2191 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 -1.1528 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -1.2832 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 -3.8287 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6028 1.9224 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 0.6826 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -5.3868 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 -2.5185 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9259 4.0705 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0302 3.6201 3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0500 3.5190 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 -7.0740 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 -4.2160 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
3 49 1 0 0 0 0
4 49 1 0 0 0 0
5 49 1 0 0 0 0
6 23 2 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 66 1 0 0 0 0
11 14 1 0 0 0 0
11 69 1 0 0 0 0
11 70 1 0 0 0 0
12 23 1 0 0 0 0
12 28 1 0 0 0 0
12 73 1 0 0 0 0
13 27 1 0 0 0 0
13 30 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
24 25 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 32 2 0 0 0 0
25 35 1 0 0 0 0
26 37 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 29 2 0 0 0 0
27 36 1 0 0 0 0
28 31 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
33 34 2 0 0 0 0
33 38 1 0 0 0 0
34 81 1 0 0 0 0
35 36 2 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 41 2 0 0 0 0
38 42 1 0 0 0 0
39 43 1 0 0 0 0
40 44 2 0 0 0 0
41 46 1 0 0 0 0
41 84 1 0 0 0 0
42 47 2 0 0 0 0
42 85 1 0 0 0 0
43 45 2 0 0 0 0
43 86 1 0 0 0 0
44 45 1 0 0 0 0
44 87 1 0 0 0 0
45 88 1 0 0 0 0
46 48 2 0 0 0 0
46 89 1 0 0 0 0
47 48 1 0 0 0 0
47 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C36H41Cl2F3N6O2/c37-31-3-1-4-32(38)30(31)23-46-19-17-45(18-20-46)22-25-5-10-33-28(21-25)29(26-6-8-27(9-7-26)49-36(39,40)41)24-47(33)16-2-13-44-34(48)35(42)11-14-43-15-12-35/h1,3-10,21,24,43H,2,11-20,22-23,42H2,(H,44,48)
4.3 InChlKey
GMDFJPPJWWJNKF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1(C(=O)NCCCN2C=C(C3=C2C=CC(=C3)CN4CCN(CC4)CC5=C(C=CC=C5Cl)Cl)C6=CC=C(C=C6)OC(F)(F)F)N
4.5 lsomeric SMILES
-
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
