3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
6.3201 2.2914 1.8285 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7709 1.6539 -0.1949 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 3.2695 0.1430 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 -0.9430 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0692 -0.9545 0.4421 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0768 -2.4965 -0.9544 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 0.9833 -0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1941 -0.9792 0.1732 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3500 -0.1669 1.8989 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8619 -1.7440 -0.9045 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7419 -2.2395 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4753 -0.9341 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6704 -2.5170 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4046 -1.2124 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1839 -0.6910 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 -0.2309 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9614 -2.7582 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6185 1.0716 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 -1.1286 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 1.4764 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 -0.7239 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2819 0.5786 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 2.0503 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 0.2280 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3799 0.9529 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 0.5544 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 2.0322 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 1.2353 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 2.3145 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 2.7130 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 3.0682 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 0.8073 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4284 0.0203 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3526 -1.0565 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1438 0.4481 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1605 0.5034 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3055 -2.0314 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0577 -2.8255 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7703 -2.6194 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -2.2333 -0.5729 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8158 -3.0636 0.5352 H 1 0 0 0 0 0 0 0 0 0 0 0
8.7279 0.0529 1.2700 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6561 -1.6716 1.6573 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4874 -1.7780 -2.1670 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4209 -3.5033 -1.7848 H 1 0 0 0 0 0 0 0 0 0 0 0
10.4373 -1.2334 0.0456 H 1 0 0 0 0 0 0 0 0 0 0 0
9.3329 -0.3899 -1.0478 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6047 0.0763 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0972 -1.5758 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8662 -1.9991 -2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7430 -3.7377 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0068 -2.7868 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 -2.1468 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1807 2.4897 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 -1.4765 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 1.9615 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 -0.2837 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 2.3540 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2708 3.5463 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5184 2.4048 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3885 3.5170 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 3.8829 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8956 1.3005 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2271 -2.1260 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7401 -3.5906 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5977 -3.2894 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 24 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 56 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 34 2 0 0 0 0
9 36 1 0 0 0 0
10 39 2 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 30 2 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 35 3 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 37 1 0 0 0 0
36 63 1 0 0 0 0
37 38 2 0 0 0 0
37 64 1 0 0 0 0
38 39 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
M ISO 8 40 2 41 2 42 2 43 2 44 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
4.2 InChl
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)/i12D2,13D2,14D2,15D2
4.3 InChlKey
PHXJVRSECIGDHY-DHNBGMNGSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)C#CC4=CN=C5N4N=CC=C5)C(F)(F)F)([2H])[2H])[2H]
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
