3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 0 0 0 0 0 0999 V2000
-0.9370 2.7846 -2.1385 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 1.2355 -2.2325 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 3.2662 -2.8759 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6966 3.2571 0.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 1.5170 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 4.9983 1.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9275 -2.5795 0.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 -2.9040 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0428 0.7186 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 -0.1100 0.3243 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 3.4540 2.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 -2.4771 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 -3.3412 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1038 -2.0295 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 -2.8665 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 -2.5299 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 -1.3143 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1579 -2.5000 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 -3.7195 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4675 -0.1318 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 1.5860 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1395 1.5338 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -2.4778 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -1.2882 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -1.3176 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -3.6933 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6410 2.4725 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7156 2.4207 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -2.4519 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -1.3421 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -2.4032 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 -3.5375 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 -3.5132 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 1.1774 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 2.2085 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 2.8850 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 2.5100 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 3.8125 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 2.5390 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 4.1512 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 -1.7511 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -3.4495 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -4.4108 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 -3.2109 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 -0.9870 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 -2.0583 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -3.5215 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 -1.8506 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7081 -2.5629 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2454 -1.4766 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6614 -3.1746 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2638 -0.5248 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 0.4388 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 -4.6746 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 0.9951 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5583 2.2201 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9387 0.8918 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 2.1615 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 -0.3735 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 3.1615 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0275 1.8810 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1728 1.8268 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4924 3.0713 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -4.6410 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 -0.4948 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5619 -0.2005 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5785 -2.3962 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 -4.4096 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4017 -4.3551 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 2.0441 2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 4.3476 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 3.6434 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 34 2 0 0 0 0
6 40 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 14 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
10 66 1 0 0 0 0
11 37 1 0 0 0 0
11 40 1 0 0 0 0
11 72 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 24 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 26 2 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 27 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 28 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 59 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 64 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
30 65 1 0 0 0 0
31 33 2 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
4.2 InChl
InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
4.3 InChlKey
DJOVLOYCGXNVPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC=CC(=C3)CN4CCOCC4)NC(=O)C5=CNC(=O)C=C5C(F)(F)F
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
