3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
-2.0768 -0.1705 1.9797 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 -1.0469 -0.2610 S 0 0 0 0 0 0 0 0 0 0 0 0
11.7100 -2.6147 0.2556 F 0 0 0 0 0 0 0 0 0 0 0 0
-12.5743 -0.7861 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 0.4486 -0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3292 -0.2034 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8708 0.6361 1.4320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 0.2502 1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 0.9225 -0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 -0.0526 -0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9583 0.0460 -0.1291 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 2.7904 -0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 1.7302 -0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 -1.3640 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3329 0.1164 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9689 -0.4527 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6026 -1.0856 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7633 0.3608 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2159 0.8598 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 0.4423 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 0.0239 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 -0.3801 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5587 -0.2848 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2029 -0.7505 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 -0.6127 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -0.4280 -1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9929 2.2962 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 0.6156 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 0.6227 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -0.6599 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3417 -0.2391 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2726 2.8836 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3540 2.0969 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4838 0.2340 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3376 -1.5148 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6216 -0.5684 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4755 -2.3173 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6175 -1.8441 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2434 -1.5703 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7902 -2.2550 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8989 -0.7114 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7528 1.0185 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9966 -0.9360 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4290 -1.1429 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2308 -1.9715 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0743 -0.2571 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2058 1.2389 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7741 0.5399 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1602 1.4227 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7059 1.4967 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 0.6064 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 0.2714 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9399 -0.6819 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2631 -0.3587 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -0.7667 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 3.9623 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3462 2.5274 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5187 1.2049 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4621 -1.9022 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5086 -0.2041 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4734 -3.3100 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 38 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 20 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 51 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 52 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
10 21 2 0 0 0 0
10 23 1 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 27 2 0 0 0 0
13 29 2 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
25 53 1 0 0 0 0
26 30 2 0 0 0 0
26 54 1 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 36 1 0 0 0 0
34 58 1 0 0 0 0
35 37 2 0 0 0 0
35 59 1 0 0 0 0
36 38 2 0 0 0 0
36 60 1 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
4.2 InChl
InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)
4.3 InChlKey
ODIUNTQOXRXOIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCNC(=O)NC2=NC3=C(S2)C=C(C=C3)SC4=NN=C5N4N=C(C=C5)C6=CC=C(C=C6)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
