3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-2.6203 -0.3875 2.6672 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 1.0906 -2.5365 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 -1.8835 0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 1.5219 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -1.9376 -0.6759 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6724 2.3111 0.6034 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5634 2.6298 -0.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 0.2698 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 -0.8527 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2081 -1.9011 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6011 -0.7844 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 0.2885 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 1.5409 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -0.7786 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 -3.0360 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 -0.0272 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 -0.3981 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 1.4853 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -3.0037 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9126 2.0141 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 0.7338 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 1.1046 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2189 0.1023 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 -0.4470 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 1.9512 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 -3.9206 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -0.9777 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 -3.8630 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 1.6815 1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5043 1.2411 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 2.2673 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 2.8992 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9633 3.1755 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 2.9059 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 9 2 0 0 0 0
5 19 1 0 0 0 0
6 13 2 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
22 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-difluoro-4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyaniline
4.2 InChl
InChI=1S/C15H12F2N4O/c1-21-8-9(7-20-21)14-4-10(2-3-19-14)22-15-6-11(16)13(18)5-12(15)17/h2-8H,18H2,1H3
4.3 InChlKey
AKZAHCBQARBRTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=NC=CC(=C2)OC3=C(C=C(C(=C3)F)N)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
