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
5.3747 3.2889 0.0735 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 2.3410 1.7628 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7605 1.6459 -0.2564 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -0.9633 0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0973 -0.9282 0.4382 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0928 -2.4913 -0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0189 0.9624 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2498 -0.9206 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3059 -0.2003 1.9969 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9908 -1.6107 -0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7682 -2.2295 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5094 -0.8901 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 -2.5297 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4224 -1.1909 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2276 -0.6430 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8564 -0.2013 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9618 -2.7748 -2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6375 1.0893 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 -1.1040 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 1.4770 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -0.7162 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2984 0.5742 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7571 2.0732 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 0.2003 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 0.8893 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 0.5099 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 1.9164 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 1.1578 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 2.1848 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 2.5640 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 2.9018 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 0.7499 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4211 -0.0004 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3831 -1.0089 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 0.4074 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 0.4273 1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3918 -1.9097 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2173 -2.6276 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9479 -2.4203 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7370 -2.2382 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8579 -3.0360 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7065 -1.6076 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7622 0.1077 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 -1.8106 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4307 -3.5267 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4607 -1.1975 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3349 -0.3861 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6539 0.1414 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1559 -1.5130 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8502 -2.0350 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0121 -2.7898 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7425 -3.7656 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 -2.1131 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 2.4815 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -1.4716 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 1.9322 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 -0.2873 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 2.2201 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 3.3566 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5005 2.2033 -2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 3.3958 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 3.6772 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7678 1.1556 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2961 -2.0100 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9453 -3.3336 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8363 -3.0265 -2.2221 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
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-[(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)
4.3 InChlKey
PHXJVRSECIGDHY-UHFFFAOYSA-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
-
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
