3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
5.8483 -2.2097 1.5743 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 -2.7682 2.7868 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -3.9417 1.0375 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 -3.5667 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 1.3037 -1.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 -1.5960 -0.5106 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 -0.3982 -1.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 3.1624 -2.5470 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5101 1.1354 0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 1.8418 -1.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 3.3956 3.6248 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 0.1767 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5473 -1.2753 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -1.7802 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 -0.1390 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 -0.6440 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3537 -2.0958 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -2.7313 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 -1.6009 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 -2.8268 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 -1.5531 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -2.6822 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2608 1.7333 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 -3.9572 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9682 -4.0050 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 -2.6578 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 2.1929 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 2.8817 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -2.9077 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4585 3.7619 -2.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 0.9234 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 2.4137 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 2.6452 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 3.4467 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1678 3.0984 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 2.3629 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 3.1556 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 2.5964 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 3.1091 3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 0.4698 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -0.4323 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 -2.9891 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -0.9576 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 -0.6025 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 1.2405 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -4.8874 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4692 -4.9688 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2512 2.1261 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5059 -0.5023 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4951 -3.9267 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 -2.6057 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7041 -2.2683 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 3.4155 -1.7162 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2399 4.7806 -1.9107 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6895 3.7945 -3.3150 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0622 4.4709 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 3.8429 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 1.9624 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 3.3934 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 2.3834 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 3.3089 4.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 31 1 0 0 0 0
7 49 1 0 0 0 0
8 27 2 0 0 0 0
8 28 1 0 0 0 0
9 31 1 0 0 0 0
9 32 2 0 0 0 0
10 31 2 0 0 0 0
10 35 1 0 0 0 0
11 37 1 0 0 0 0
11 39 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 25 1 0 0 0 0
20 29 1 0 0 0 0
21 44 1 0 0 0 0
23 28 2 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 35 2 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
36 38 2 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 61 1 0 0 0 0
M ISO 3 53 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-[4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]benzamide
4.2 InChl
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i2D3
4.3 InChlKey
HHZIURLSWUIHRB-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=CN(C=N1)C2=CC(=CC(=C2)NC(=O)C3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)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
