3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-2.3545 -1.4038 2.4722 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 1.0711 -2.0549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -0.3104 -2.3946 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -2.0934 0.0308 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5706 -0.2178 2.2409 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3966 2.2437 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 1.3114 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 1.1082 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 2.8268 1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 0.4026 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 0.6753 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -0.2321 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 -0.8173 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 1.9786 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 -1.0512 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 0.0046 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 2.4687 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 -1.2136 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -0.1220 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 -2.0812 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -0.9898 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 -1.9692 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0030 -0.2889 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 -1.1931 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 0.6396 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6980 -1.1692 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9115 0.6634 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7382 -0.2409 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -1.5634 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 -1.9507 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 3.1347 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -2.8503 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 -0.9171 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3955 -2.6447 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1958 1.3531 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -1.8730 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7214 1.3860 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
5 28 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 35 1 0 0 0 0
26 28 2 0 0 0 0
26 36 1 0 0 0 0
27 28 1 0 0 0 0
27 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyrimido[1,6-b]pyridazin-6-one
4.2 InChl
InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
4.3 InChlKey
VEPKQEUBKLEPRA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)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
