3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-4.8476 -2.0726 0.4472 S 0 0 0 0 0 0 0 0 0 0 0 0
6.4141 -1.3134 -1.3599 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1380 0.6545 -0.8057 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8635 -0.8696 0.7209 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 1.8286 -1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -2.6924 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 -0.9307 -0.2708 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -3.2294 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6348 1.8223 1.7010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6262 2.2569 0.9895 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 0.0155 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9357 -0.4255 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4941 1.3465 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2662 0.9605 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 1.3995 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0571 0.4158 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 2.1897 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 0.1098 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 -2.0576 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 -0.0275 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 1.5216 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 1.7282 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 1.8206 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 1.3763 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.4524 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6221 1.0969 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2972 -0.3443 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 2.2312 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 -3.4732 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -4.8857 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 0.0626 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 3.2152 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 -0.5107 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 2.3005 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7249 2.3958 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 1.0591 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -1.2263 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 1.5424 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 -3.9888 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.5756 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -5.0545 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3087 -5.0472 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 -5.5940 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 29 2 0 0 0 0
7 11 1 0 0 0 0
7 19 2 0 0 0 0
8 19 1 0 0 0 0
8 29 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 28 2 0 0 0 0
10 23 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 24 2 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
17 22 2 0 0 0 0
17 32 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
21 26 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
28 40 1 0 0 0 0
29 30 1 0 0 0 0
30 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
4.3 InChlKey
YUTIXVXZQIQWGY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=NC2=C(C=CC=C2S1)OC3=NC=NC(=C3)C4=CC=C(C=C4)C(F)(F)F
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
