3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
2.8065 -4.1772 -1.4599 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -2.5610 -1.8995 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 -3.1863 0.1591 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.2663 -0.4828 0.9912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 2.3905 -1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9059 0.0231 2.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5007 -0.1026 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0799 0.6470 -0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 -0.2214 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 -1.5106 -1.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0526 0.0837 1.7284 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4044 1.0511 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1297 -1.3668 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6490 0.6842 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3884 -1.6046 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1478 0.0879 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7556 1.1537 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 -0.7890 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4063 1.3430 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 0.4661 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 -0.6000 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.2536 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3273 -0.6643 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2559 0.2144 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 -1.9657 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 1.0405 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -2.3361 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2572 1.3872 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -2.9507 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 3.2348 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 1.9496 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8596 2.6428 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 3.2051 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 0.4603 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 3.5518 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 -0.8440 2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9200 1.9097 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7035 1.3366 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 -2.2235 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3910 -1.2988 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3760 1.5013 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4081 0.5116 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9228 -2.4820 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1459 -1.7912 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5294 1.8010 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 -1.6158 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 -1.2874 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 1.5837 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3854 1.2296 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -0.9597 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 -3.3353 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6179 4.0151 -2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 3.7443 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7763 2.6947 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 1.7006 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6447 2.9311 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 3.9110 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 4.5294 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6605 0.4849 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0697 -0.2703 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4330 -1.3975 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8885 -1.5360 3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 34 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 48 1 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
9 50 1 0 0 0 0
10 22 2 0 0 0 0
10 27 1 0 0 0 0
11 34 1 0 0 0 0
11 36 1 0 0 0 0
11 59 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 31 2 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
28 34 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 35 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
35 58 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
4.2 InChl
InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)
4.3 InChlKey
IGUBBWJDMLCRIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C(F)(F)F)NC3=C(C=C(C=C3)N4CCOCC4)OC
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
