3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
9.3392 -0.8284 0.2688 F 0 0 0 0 0 0 0 0 0 0 0 0
8.8811 0.0888 -1.6423 F 0 0 0 0 0 0 0 0 0 0 0 0
9.6970 1.2957 -0.0281 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 1.9044 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3098 -2.1748 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 -0.3129 -0.3498 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 -0.4291 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4024 -1.3011 0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 3.3602 -0.9471 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1846 -0.2735 0.9046 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8864 -1.0511 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 -2.4368 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 -1.1050 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -0.3852 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -3.1566 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5014 -2.4907 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 1.2524 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 1.5691 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1295 0.4450 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 1.0742 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 0.7620 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -3.1765 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 -0.0123 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -0.9691 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1612 -0.9243 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1594 2.5465 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3972 -0.3066 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4303 0.6109 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8918 2.8489 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4016 0.7904 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 1.1997 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1765 1.8229 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 2.1171 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9094 -2.6504 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8064 0.2961 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 0.6830 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -4.2366 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -0.8600 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 -3.1160 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 -0.2304 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6389 0.5802 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 -2.8443 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0126 -4.2556 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -3.0282 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4332 -1.6519 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6068 -1.2460 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1409 2.9943 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 3.5295 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7972 1.7701 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 1.4578 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 2.5502 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6946 3.0569 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1765 -2.8625 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7879 -2.7224 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1396 -3.3487 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 20 2 0 0 0 0
5 24 2 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 34 1 0 0 0 0
9 26 2 0 0 0 0
9 29 1 0 0 0 0
10 30 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 29 2 0 0 0 0
19 25 2 0 0 0 0
19 30 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
23 31 1 0 0 0 0
25 45 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 32 2 0 0 0 0
28 35 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H20F3N5O2/c1-15-6-7-21(31-23(34)16-4-3-5-20(9-16)25(26,27)28)10-22(15)32-24(35)18-8-17(11-29-12-18)19-13-30-33(2)14-19/h3-14H,1-2H3,(H,31,34)(H,32,35)
4.3 InChlKey
BMEXIUCHJUGPRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC(=O)C3=CN=CC(=C3)C4=CN(N=C4)C
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
