3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
8.5791 0.0744 -1.7604 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 0.0089 2.4376 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2123 -1.7884 2.0333 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2998 -2.2820 0.2163 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7434 -0.4427 1.2763 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4286 2.3098 -0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 1.4050 -1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3549 -2.5483 -1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 0.1834 0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 0.5801 0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5145 -0.4267 0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4459 -2.9543 -0.4043 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.1530 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 -0.5354 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 1.0183 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -0.5038 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 1.8863 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 0.7785 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 0.0901 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 0.7161 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 1.7545 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 1.1502 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 2.1885 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 0.7471 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 0.7893 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7131 -1.2479 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 1.4026 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3504 0.1033 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4005 -0.7651 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5807 1.7884 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5757 0.8447 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3486 -2.1345 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5330 -4.3433 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1157 -0.9878 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 1.3067 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9147 -0.2943 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 2.0290 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 0.0496 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 0.9187 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 2.7614 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1988 1.2393 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4880 -0.2147 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6848 2.7950 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4777 1.0951 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2365 -2.5542 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5365 -4.7753 -0.9130 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.0861 -4.8845 -0.0229 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.0742 -4.3995 -1.7417 H 1 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 25 2 0 0 0 0
8 32 2 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 38 1 0 0 0 0
11 29 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 45 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
27 28 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 42 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 43 1 0 0 0 0
31 44 1 0 0 0 0
33 46 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
M ISO 3 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide
4.2 InChl
InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)/i1D3
4.3 InChlKey
FNHKPVJBJVTLMP-FIBGUPNXSA-N
4.4 Canonical SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])NC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(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
