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
8.1695 -0.5787 -0.7755 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2864 0.2038 -1.5613 F 0 0 0 0 0 0 0 0 0 0 0 0
7.3205 1.2362 0.0966 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3201 -0.7801 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -2.9057 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 -0.6597 0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 2.2768 -0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2847 1.5534 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6924 -2.0547 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 0.8572 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 1.0532 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 -0.6898 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.3517 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 0.0414 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 -0.4109 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7428 -0.5994 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6569 1.9369 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 -1.8885 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 0.4787 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5799 0.4803 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0369 1.7483 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 -0.7500 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 -1.9186 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 0.4487 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 2.4561 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3095 -1.9213 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0129 0.0347 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -0.9312 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 -1.2582 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -1.5890 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 2.9358 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2928 -2.8073 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 1.4232 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 0.4079 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6880 2.5890 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -2.8551 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8385 1.3628 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 3.4302 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3511 -1.3112 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1121 -2.9686 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 26 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 25 2 0 0 0 0
8 13 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
19 24 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
4.2 InChl
InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
4.3 InChlKey
WEVYNIUIFUYDGI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(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
