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
6.3919 -0.4163 -0.9302 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 -2.6348 -0.6568 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0142 -1.9565 1.1649 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1687 -2.8606 -0.4443 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 2.4227 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6309 1.6419 -0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 -2.4455 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8583 -2.4177 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -0.3434 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7369 -0.3731 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6140 -2.3617 0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 0.3773 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7575 2.2586 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 1.5652 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 1.7579 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 -0.1296 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 0.4079 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 0.5637 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 -1.7516 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 3.5356 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8203 -1.7585 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9646 0.3385 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 1.7601 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6110 1.0582 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6959 1.8167 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9023 0.4364 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 0.3909 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8618 1.1494 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 -2.0317 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6864 1.9424 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 -1.0053 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 0.1747 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 4.3396 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 3.4130 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 3.8592 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6323 -3.3701 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3954 0.7355 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6908 -0.3245 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7431 1.1732 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7552 1.0222 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 2.3710 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 -0.1568 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 1.1957 1.4021 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
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-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)
4.3 InChlKey
OCINXEZVIIVXFU-UHFFFAOYSA-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
-
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
