3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.8297 -1.5981 0.8555 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 0.5399 0.8305 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 -0.0817 -1.8890 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -2.9222 1.6939 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 2.4425 1.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 3.0229 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 1.8898 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 -0.4608 -0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 0.7547 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 -1.6745 -0.5947 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2635 -0.8877 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5914 0.5665 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 -1.0336 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 1.0412 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6173 -0.7055 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 1.4160 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -1.6464 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3558 -0.9829 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 -2.2821 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 -0.9549 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2608 -2.2539 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 -1.5904 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 1.5933 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 2.1554 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 3.6527 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 -1.5157 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 -1.2339 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3737 1.1846 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6581 0.6780 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5420 -2.0974 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -0.5378 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 2.1186 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 0.5498 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 -0.5077 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 -2.7544 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 2.2470 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 1.5757 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 4.2803 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 2.8995 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 4.2856 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
5 16 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
4.2 InChl
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3
4.3 InChlKey
ZCNQYNHDVRPZIH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)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
