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
6.5418 -2.2188 -0.7891 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 -2.9772 -0.5873 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0597 -1.7753 -2.3173 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 0.9129 -0.2179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 3.4112 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8494 1.4795 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 0.8382 -2.4417 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -2.1860 0.8019 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 -3.2164 2.3401 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -3.1262 2.8154 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 1.9777 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 3.2725 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 2.8410 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9604 1.7620 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 4.3514 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 4.1356 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 2.6175 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 0.9981 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 -1.2298 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 0.1458 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 3.5223 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5277 -0.1583 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 -0.6314 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -1.9188 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 1.6955 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5132 -1.9563 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 0.0590 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4077 1.2224 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 -1.8752 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 -1.2871 -3.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 -2.2616 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2033 0.0983 -3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 -2.8284 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -2.9158 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -2.7780 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5968 0.7381 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 5.3662 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 4.9907 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 0.9243 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 2.9552 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5387 3.2268 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5426 4.5801 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -0.6975 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 2.6007 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5104 -3.0435 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8012 -0.2936 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1405 1.7591 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 -1.8326 -4.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 -2.0393 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 0.6677 -4.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 -3.2259 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -3.6091 3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -1.6944 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -3.1056 3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 -3.2646 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 39 1 0 0 0 0
7 20 1 0 0 0 0
7 32 2 0 0 0 0
8 24 2 0 0 0 0
8 33 1 0 0 0 0
9 33 2 0 0 0 0
9 34 1 0 0 0 0
10 33 1 0 0 0 0
10 35 1 0 0 0 0
10 52 1 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 21 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
13 17 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 38 1 0 0 0 0
18 22 1 0 0 0 0
18 25 2 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
26 30 2 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 34 2 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
34 51 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-3-[3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzamide
4.2 InChl
InChI=1S/C25H20F3N5O2/c1-15-8-9-16(22(34)32-18-6-3-5-17(14-18)25(26,27)28)13-21(15)35-23-19(7-4-11-30-23)20-10-12-31-24(29-2)33-20/h3-14H,1-2H3,(H,32,34)(H,29,31,33)
4.3 InChlKey
ZVIWALRWYYSHSU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)OC3=C(C=CC=N3)C4=NC(=NC=C4)NC
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
