3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
6.2215 -0.3933 -0.7008 S 0 0 1 0 0 0 0 0 0 0 0 0
6.8521 -2.8599 -0.0565 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 -2.5261 -0.4120 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 -1.8156 1.4338 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 2.4609 0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 1.6339 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5441 -2.4320 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0314 -2.4412 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 -0.6333 -2.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 -0.3404 0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9196 -0.3914 -0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7979 -2.3651 0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 0.3900 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 2.2716 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 1.5691 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 1.7889 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 -0.0991 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 0.3998 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 0.6036 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5577 -1.7462 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 3.5380 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 -1.7743 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3769 1.7970 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1429 0.3074 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7103 0.4683 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 1.0757 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 1.8706 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 0.4058 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 1.2008 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8494 -1.9631 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8635 1.9315 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -0.9662 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 0.2287 1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 3.8530 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 4.3524 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 3.4053 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 -3.3716 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5981 0.7156 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8537 -0.3672 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9102 1.1332 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 1.0251 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4082 2.4397 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 -0.1593 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4916 1.2584 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
1 25 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 23 1 0 0 0 0
6 18 2 0 0 0 0
7 20 2 0 0 0 0
8 22 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 24 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfinyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
4.2 InChl
InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
4.3 InChlKey
QWKYIPKCLAUFCM-UHFFFAOYSA-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)C(F)(F)F
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
