3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-8.6361 0.0493 -0.3723 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8997 2.0417 -0.8105 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9667 1.3383 1.2460 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0610 -0.1607 -1.9310 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -0.5445 0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0071 1.8544 -1.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -1.7634 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 -0.9287 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 -1.7776 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5637 0.2845 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 -1.4284 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 0.7374 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2527 -1.1774 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6330 1.0644 1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0820 -0.5126 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -1.1411 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 -0.8606 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -2.0285 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 -0.5983 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 -0.2136 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 2.2324 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 0.5152 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -1.2144 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0383 2.5660 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 0.4079 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3677 1.0203 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9003 -0.7096 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6667 0.9474 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4192 -1.7328 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 -2.8326 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 -1.9855 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 -0.0844 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 0.7756 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7039 -0.0252 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 -2.2305 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9481 -0.9736 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 -2.7549 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 -0.1107 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 0.5066 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 2.8674 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 1.0013 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 -2.0838 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6349 3.4731 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 1.8917 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6051 -1.1932 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 24 2 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
13 31 1 0 0 0 0
14 21 2 0 0 0 0
14 33 1 0 0 0 0
15 20 2 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
4.2 InChl
InChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
4.3 InChlKey
NODCQQSEMCESEC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(NC=C2CC3=CN=C(C=C3)NCC4=CC=C(C=C4)C(F)(F)F)N=C1
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
