3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.1562 2.8507 -0.0049 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7902 0.1890 1.8684 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5989 -0.8464 1.1081 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0732 -1.4794 -0.9045 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1014 -2.3936 0.8054 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 3.0963 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 -4.5241 -0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -2.8943 0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 1.2115 -0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 -0.1313 -1.3091 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 0.5807 -1.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 1.9610 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -0.2880 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 1.0836 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9999 -0.8673 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 1.9037 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4493 1.6804 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 0.6451 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 1.8186 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0868 -2.3217 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9572 -0.9046 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 1.4847 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 -0.3485 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 -0.1428 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 2.0318 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6507 1.0326 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5409 -1.1951 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -3.2328 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 1.6555 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 3.0337 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 -2.5762 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 -2.4847 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 -1.9366 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9110 2.4684 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2009 -1.2677 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 2.9472 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 1.1986 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3508 -5.1500 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 27 1 0 0 0 0
6 16 2 0 0 0 0
7 28 1 0 0 0 0
7 38 1 0 0 0 0
8 28 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 15 2 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
15 20 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
20 31 1 0 0 0 0
20 32 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 35 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
4.2 InChl
InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)
4.3 InChlKey
ORQGHAJIWGGFJK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CN3C(=O)C4=CSC=C4C(=N3)CC(=O)O
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
