3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-2.9444 -3.1811 0.6269 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 0.0294 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 0.4647 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 2.5616 -0.3322 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -0.8683 0.2614 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6761 2.4557 -0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 1.3636 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 1.0193 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 1.1942 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 1.0649 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 0.6412 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 0.3540 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 0.7322 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 0.3085 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 0.5004 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -1.4582 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 -0.8190 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1119 -0.9252 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2538 -1.6823 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 -3.7554 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 1.3576 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8211 0.6067 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 0.7691 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 0.0463 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 1.0398 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 -1.3936 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3503 -1.6611 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 -0.4016 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6755 -2.4175 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0468 -0.9937 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9128 -2.2006 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -3.4068 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 -3.3955 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 -4.8485 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 16 2 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 14 2 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-ethoxyphenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
4.2 InChl
InChI=1S/C14H14N4OS/c1-3-19-11-6-4-10(5-7-11)14-16-15-12-8-9-13(20-2)17-18(12)14/h4-9H,3H2,1-2H3
4.3 InChlKey
OFUCMXPHVMKRTO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SC
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
