3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 0 0 0 0 0 0999 V2000
0.8925 2.3637 -2.8831 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 -3.8449 -0.5243 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8110 0.5773 0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 0.3665 0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0044 -0.4191 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 -1.4497 1.1191 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 0.4367 -1.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -1.9920 -0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 0.0029 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8520 -0.4022 -0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9012 0.9280 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5649 -0.3241 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8707 2.1123 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9250 -0.5865 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2211 1.7692 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5926 1.2414 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1235 0.2927 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 0.4047 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2978 -0.4990 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 1.2772 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 -1.3755 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -1.6139 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 1.2466 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -1.9950 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 -0.5797 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -0.8276 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -2.8655 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 -2.0853 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9198 -3.1299 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5407 -0.7265 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6078 0.7960 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9948 0.8021 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9482 1.9435 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7224 1.9556 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6756 3.0970 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0627 3.1031 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6947 0.7448 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6995 -0.2100 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9221 -1.1997 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4433 2.9824 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0219 2.4030 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3761 -1.4560 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7839 -0.8491 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0952 1.6236 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8891 2.6284 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7247 1.1461 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 2.2797 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5863 -0.5662 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0649 0.0783 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8008 1.1416 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 -0.3280 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 2.0110 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 -2.8064 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7319 0.3956 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 -4.1005 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 -2.7277 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4922 -1.1356 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5218 -0.0848 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 1.9795 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8024 1.9604 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1625 3.9908 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6291 4.0013 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 19 2 0 0 0 0
6 24 1 0 0 0 0
7 23 2 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 26 1 0 0 0 0
9 30 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
29 55 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-anilino-6-fluoro-1H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
4.2 InChl
InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)
4.3 InChlKey
BPRAHARGXSNSSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)CNC2=CC(=NN3C2=NC=C3C4=CC5=C(C=C4F)NC(=N5)NC6=CC=CC=C6)Cl
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
