3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
5.9733 -2.1173 -1.5204 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 -3.8484 -0.9173 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -2.7363 -2.7001 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 -3.6010 -0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9673 1.4514 1.2777 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 -1.5823 0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 -0.5077 1.2172 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 3.0559 1.8205 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4751 1.0182 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 1.7161 1.1795 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 3.4838 -2.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 2.0038 -2.4325 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 0.2896 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6507 -1.2267 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 -1.7042 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 -0.0603 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 -0.5323 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4646 -2.0540 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 -2.7867 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8810 -1.6982 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -2.9414 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -1.6209 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3918 -2.7066 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 2.3536 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 -4.0299 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 -4.1072 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6933 -2.5830 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2522 1.9222 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 3.3302 2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9545 -3.0539 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9761 4.5428 3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 0.8025 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 2.2847 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 3.3071 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 2.9611 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 2.5148 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 1.7875 -1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 3.7002 -3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 2.9731 -3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 0.5469 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -0.2952 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 -2.9733 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 -0.9387 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -0.6568 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2281 2.2648 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 -4.9506 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2527 -5.0840 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0478 1.4316 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4280 -0.6170 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5680 -2.4560 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3110 -4.0874 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1234 -2.7212 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 5.4374 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 4.5569 4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 4.5984 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 4.3254 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 3.6980 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 1.0125 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 4.4789 -4.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4207 3.1476 -4.0557 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 23 2 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 32 1 0 0 0 0
7 49 1 0 0 0 0
8 28 2 0 0 0 0
8 29 1 0 0 0 0
9 32 1 0 0 0 0
9 33 2 0 0 0 0
10 32 2 0 0 0 0
10 35 1 0 0 0 0
11 36 2 0 0 0 0
11 38 1 0 0 0 0
12 37 2 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
21 30 1 0 0 0 0
22 44 1 0 0 0 0
24 29 2 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 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 37 1 0 0 0 0
37 58 1 0 0 0 0
38 39 2 0 0 0 0
38 59 1 0 0 0 0
39 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
4.2 InChl
InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
4.3 InChlKey
DUPWHXBITIZIKZ-UHFFFAOYSA-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=NC=CN=C5
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
