3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
6.3582 -3.2161 1.0755 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -0.9874 -1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 3.5719 -0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 1.4209 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 0.8202 -0.2527 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 0.5562 0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 0.3938 0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 1.9305 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -0.1512 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 1.4385 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 2.8911 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2459 2.7271 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 -0.0772 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 1.0747 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6616 2.0321 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 -0.7619 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 -1.4911 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 0.2411 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 0.1422 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3878 -1.2269 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -2.4388 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3540 -0.7067 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0662 -0.3229 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -2.0466 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 -1.0075 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 -2.3471 -2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4700 -2.4589 -3.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 3.7564 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5347 2.2591 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 2.8224 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 1.0951 -2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7747 0.2084 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 -1.8106 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5439 1.2788 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 0.6613 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 -1.7541 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8153 -3.4792 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2620 -0.3872 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 -0.1523 3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8403 -1.3678 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 -2.6659 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3395 -2.9994 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3630 -3.4898 -3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 -2.1271 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6788 -1.8147 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 17 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 25 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-N-(2-ethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
4.2 InChl
InChI=1S/C20H18ClN3O3/c1-3-27-18-7-5-4-6-16(18)22-20(26)19-17(25)12-13(2)24(23-19)15-10-8-14(21)9-11-15/h4-12H,3H2,1-2H3,(H,22,26)
4.3 InChlKey
FNIQHIFXPIHMAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1NC(=O)C2=NN(C(=CC2=O)C)C3=CC=C(C=C3)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
