3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
4.8254 -2.6989 0.9452 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.1143 -1.3452 2.2077 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3747 0.6923 2.3789 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7058 0.1580 0.7522 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7392 5.6950 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1908 2.8777 -0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 -2.6589 -1.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9684 -0.9970 -1.3221 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0157 -0.4394 0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 -1.9474 0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9316 0.3090 -0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 3.4231 0.2484 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2537 4.2710 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 4.4411 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 5.5693 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 1.5147 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 0.7078 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4154 -0.6804 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 0.9332 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -1.7175 -1.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6388 -0.4550 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 -1.2619 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -1.5207 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -1.3399 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 -1.5156 -3.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8586 -1.0559 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9848 -2.2499 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 -0.0627 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 -2.5942 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9530 -1.3228 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 -0.6689 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 -3.7636 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6393 -0.2964 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 2.6431 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 4.4502 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 3.8510 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 4.5821 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 4.1913 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 5.5473 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 6.4392 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 1.1905 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3055 1.5786 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -2.7860 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -2.3452 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 -0.0778 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5480 -0.4577 -3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 -1.8794 -3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -2.0575 -3.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 -3.2812 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 0.7320 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.9818 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -4.0942 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1884 -4.6004 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2736 -3.5240 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 29 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 23 2 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 26 2 0 0 0 0
9 30 1 0 0 0 0
10 27 2 0 0 0 0
10 31 1 0 0 0 0
11 28 1 0 0 0 0
11 31 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 44 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
4.2 InChl
InChI=1S/C22H21F3N4O3S/c1-12-8-26-20(33-12)15-5-14(6-18(7-15)32-17-3-4-31-11-17)19(30)29-13(2)16-9-27-21(28-10-16)22(23,24)25/h5-10,13,17H,3-4,11H2,1-2H3,(H,29,30)/t13-,17-/m1/s1
4.3 InChlKey
GTQPEQGDLVSFJO-CXAGYDPISA-N
4.4 Canonical SMILES
CC1=CN=C(S1)C2=CC(=CC(=C2)OC3CCOC3)C(=O)NC(C)C4=CN=C(N=C4)C(F)(F)F
4.5 lsomeric SMILES
CC1=CN=C(S1)C2=CC(=CC(=C2)O[C@@H]3CCOC3)C(=O)N[C@H](C)C4=CN=C(N=C4)C(F)(F)F
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
