3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
5.9017 2.8762 1.0946 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1725 0.9906 1.9243 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 1.0124 0.5553 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8277 1.4526 -0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 3.0975 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 3.5118 -2.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 -2.9442 -0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 2.8621 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 -3.2602 -0.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 -4.1155 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -1.2743 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 0.9863 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 -2.2337 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9397 0.0616 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 -1.6855 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 -2.0818 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 -3.0629 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 0.5752 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -1.8329 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 2.3794 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 -0.7608 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 4.2266 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -1.9414 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 -0.6206 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 0.3747 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 -0.8376 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 0.4831 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7302 4.3474 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -4.1514 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 1.5654 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 0.3513 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -2.7217 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 -1.2575 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3532 1.2806 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3954 -1.0805 2.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9141 -3.7976 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 4.4648 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 4.8972 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7467 2.2617 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 -2.8836 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9641 -0.5119 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 -0.9753 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 1.4235 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5998 5.3801 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7655 4.0419 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 -4.9862 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 3.6198 -3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 20 2 0 0 0 0
6 28 1 0 0 0 0
6 47 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 36 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 29 2 0 0 0 0
10 17 2 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 31 1 0 0 0 0
15 21 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
21 35 1 0 0 0 0
22 28 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-hydroxyethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
4.2 InChl
InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
4.3 InChlKey
IIQUYGWWHIHOCF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C(=O)NCCO)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
