3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
6.0459 -1.1198 1.4843 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -0.4880 -0.9452 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1962 -2.5702 -0.7016 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1105 -1.9040 0.0929 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 2.2073 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 0.7719 2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4459 -1.0517 -2.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3221 -1.8186 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6427 -0.1183 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 -0.6617 1.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3978 -1.3132 -1.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 0.4836 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 1.5108 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 0.9309 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 1.6434 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 0.6160 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 0.0368 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 1.1959 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 -0.8162 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 1.9835 -2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2024 -1.3028 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -0.6084 2.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 1.4341 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 0.1113 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4794 1.9776 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -0.1244 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7081 -0.6679 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5559 1.1983 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8179 -1.5361 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4003 0.9208 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 0.2178 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 1.2860 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 3.0512 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 1.4259 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 1.8461 -3.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7700 -1.7917 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7542 -0.6647 3.1799 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.1411 -1.4240 2.3557 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9469 0.3477 2.3324 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9055 -0.3329 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 3.0072 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 -1.6970 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2960 1.6393 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 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 29 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 17 2 0 0 0 0
7 19 2 0 0 0 0
8 21 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 40 1 0 0 0 0
25 28 2 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
M ISO 3 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
1-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-3-(trideuteriomethyl)-1,3,5-triazinane-2,4,6-trione
4.2 InChl
InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)/i2D3
4.3 InChlKey
OCINXEZVIIVXFU-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1C(=O)NC(=O)N(C1=O)C2=CC(=C(C=C2)OC3=CC=C(C=C3)SC(F)(F)F)C
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
