3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-2.6832 4.5791 -0.0835 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 3.3706 -0.4584 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 3.4836 -1.9511 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7323 -0.5020 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -1.6815 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6123 -1.4589 0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7287 -2.0691 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 -3.6189 -1.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 0.8366 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 -0.2479 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 0.6917 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -0.3408 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 -0.2422 2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 0.6879 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 0.7875 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 1.8431 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 0.9729 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -2.1907 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -3.5988 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 -4.1248 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8329 -3.3502 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9766 -1.5072 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -2.4795 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 -0.1670 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 0.9239 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 0.0379 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 2.2197 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5381 1.3336 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 2.4245 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 3.3867 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 1.8143 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0924 -0.0888 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4492 -1.2412 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1751 -0.2318 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 1.5219 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -0.1378 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 0.6901 2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -1.0625 2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 0.5366 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 1.6857 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6124 1.8985 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 1.5937 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3808 2.8390 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7367 1.0688 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9756 0.1056 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7130 1.8717 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 -2.2326 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 -0.5207 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 -4.1554 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 -5.1372 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8379 -2.4219 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 0.7759 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 -0.8003 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2720 1.4929 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 3.4253 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 48 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 18 2 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 21 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
4.2 InChl
InChI=1S/C22H25F3N4O/c1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28)
4.3 InChlKey
XRNVABDYQLHODA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1CCC(CC1)NC2=NN3C(=NC=C3C4=CC(=CC=C4)C(F)(F)F)C=C2)O
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
