3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-3.1664 2.0329 1.9205 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5230 1.5057 -1.8523 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -2.2287 1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 4.0602 1.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -1.2121 -0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 -0.1351 0.7420 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 -3.0561 -1.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 -2.6749 -1.3277 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7387 2.3751 -0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -2.1714 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 -2.1860 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 -1.5677 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1912 -1.6383 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 -2.7480 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.7340 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 0.5974 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 -2.2147 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5323 -1.6526 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -2.7624 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6370 0.3539 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 3.2282 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2212 3.2848 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6095 2.1534 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 -1.1658 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 1.1960 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 2.8975 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 -0.9086 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 0.9763 -2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 2.6777 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 1.7172 -1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 -1.2508 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4951 -3.1765 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7358 -0.9804 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 -1.2524 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 -3.1999 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4623 1.0231 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1980 2.9908 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 4.2189 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1064 -1.4522 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 -0.2318 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 1.7934 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 0.6125 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 3.6571 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8727 -0.6322 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3047 -1.8130 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0945 -0.1053 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 0.2271 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 3.2532 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 12 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 28 1 0 0 0 0
25 42 1 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
4.2 InChl
InChI=1S/C21H18FN5O2S/c1-2-29-17-9-3-14(4-10-17)21-25-24-18-11-12-20(26-27(18)21)30-13-19(28)23-16-7-5-15(22)6-8-16/h3-12H,2,13H2,1H3,(H,23,28)
4.3 InChlKey
DYSBYAQONKIWMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SCC(=O)NC4=CC=C(C=C4)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
