3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
2.7286 2.9906 1.1853 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8273 2.8671 -0.9778 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 4.2345 -0.0325 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9798 -0.7298 -0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3725 -2.8635 0.4861 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 0.1490 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 1.3758 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -0.9049 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 0.4018 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 -1.9670 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7819 -0.7596 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -1.3294 0.4111 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9096 -2.7885 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -1.2314 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8997 -2.2087 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4078 -0.7686 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 0.5670 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 1.9181 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 -0.3802 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 0.0719 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 2.2672 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9490 2.9769 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5341 -0.8094 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -1.9730 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4636 0.4077 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 -0.7557 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 -0.7579 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 -0.7606 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 -3.2433 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -3.3701 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5084 -1.6929 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 -1.7762 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5768 -2.7626 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9939 -2.2266 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7931 -0.1659 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7490 -0.3046 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6624 -3.8409 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 0.8575 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.4449 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 3.3023 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 -1.8602 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 -2.9539 0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 1.3871 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 20 2 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 41 1 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 24 2 0 0 0 0
10 26 1 0 0 0 0
11 27 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 40 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyridin-2-yl]amino]pyrazine-2-carbonitrile
4.2 InChl
InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1
4.3 InChlKey
YBYYWUUUGCNAHQ-LLVKDONJSA-N
4.4 Canonical SMILES
C1COC(CN1)CNC2=CC(=NC=C2C(F)(F)F)NC3=NC=C(N=C3)C#N
4.5 lsomeric SMILES
C1CO[C@H](CN1)CNC2=CC(=NC=C2C(F)(F)F)NC3=NC=C(N=C3)C#N
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
