3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
1.4558 -0.6747 -1.5871 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3253 0.2510 -2.1806 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1985 -1.9113 -1.9893 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 3.5656 0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 -1.4950 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 -4.8350 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 1.2245 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 1.8350 0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 1.5287 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 3.7158 -0.7435 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 4.7498 -1.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 0.5554 2.1209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 -3.6493 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 -2.9718 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 -2.6455 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 -2.3830 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 -2.0544 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -4.0932 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 -0.5016 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 0.8472 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 -0.8600 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7891 0.1277 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 1.4485 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 2.5149 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 2.5911 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 3.6652 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 1.5794 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 0.4425 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8434 2.6536 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 -0.6565 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 -1.7072 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 -0.7436 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 -1.6280 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -0.4855 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 -3.6782 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 -2.1603 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -1.8204 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -3.1149 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 -3.1784 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -1.8220 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 -2.8091 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 -1.2700 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 -4.5639 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 -3.2425 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -4.8147 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -5.4825 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 -4.5859 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1292 -1.9027 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8366 -0.1281 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.4576 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 2.2565 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 2.7051 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 4.5682 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 5.5200 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1793 -2.5961 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 -2.4350 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2461 -0.3747 3.6911 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 24 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
7 50 1 0 0 0 0
8 20 1 0 0 0 0
8 23 2 0 0 0 0
9 25 2 0 0 0 0
9 27 1 0 0 0 0
10 26 2 0 0 0 0
10 29 1 0 0 0 0
11 26 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 28 1 0 0 0 0
12 34 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
4.2 InChl
InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
4.3 InChlKey
XXJXHXJWQSCNPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCN(CC1)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(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
