3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
5.8592 -0.5746 0.5371 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 -1.7992 -1.7085 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6456 -2.9072 -0.2714 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -2.7239 0.0286 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9671 2.6211 -0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9241 -2.0533 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9929 0.1137 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 -0.9359 1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 1.8743 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5322 -1.9290 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 -0.0474 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 -2.0619 0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 -0.0274 -0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 0.6457 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 2.3834 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2323 1.9802 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 1.7162 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 0.2427 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4174 0.3701 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 0.9099 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 -1.4356 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 1.8745 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1276 0.6968 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 3.5274 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 0.2374 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 1.2549 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1685 0.9896 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 2.0071 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4255 -1.3905 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5969 -2.0569 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2422 -3.5022 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 2.0241 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -0.5838 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2370 0.5903 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 -0.4485 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 1.3684 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 3.2872 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 4.4276 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 3.7659 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 0.8776 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 2.6934 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1711 0.4879 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 -3.9859 -0.0822 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1665 -3.9430 0.0157 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1832 -3.6745 1.4780 H 1 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 19 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 21 2 0 0 0 0
9 23 2 0 0 0 0
10 29 2 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
12 31 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
13 42 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 34 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 35 1 0 0 0 0
26 28 2 0 0 0 0
26 36 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
31 43 1 0 0 0 0
31 44 1 0 0 0 0
31 45 1 0 0 0 0
M ISO 3 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
1-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-3-(trideuteriomethyl)-1,3,5-triazinane-2,4,6-trione
4.2 InChl
InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)/i2D3
4.3 InChlKey
VBUNOIXRZNJNAD-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(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)S(=O)(=O)C(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
