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
0.1657 1.1150 1.4113 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.8995 -1.4283 0.5251 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 3.1488 -0.3259 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4054 2.7851 0.8497 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 2.5188 -1.3079 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -3.2530 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2932 0.5451 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 -1.0095 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 -1.1134 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4271 2.6213 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7793 0.4166 0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 -2.4126 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 -2.3323 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0280 -3.3515 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 -2.9445 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 -0.3061 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 -0.4389 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -0.7823 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 -1.2222 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 0.8970 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 0.5465 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -1.7880 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -0.6672 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 1.4519 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2917 0.8694 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 0.6700 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -1.4651 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -0.1364 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 2.3041 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3128 1.2531 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6466 0.1690 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6809 3.3396 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 -3.5516 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 -4.3240 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -2.9390 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 -3.9214 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 -3.0763 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -2.2663 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -2.2578 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 1.5176 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2257 1.3348 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -2.8277 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 2.4834 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -2.2595 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 3.1439 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4808 4.3750 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1169 3.3103 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3693 2.8800 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 13 2 0 0 0 0
7 30 2 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 30 1 0 0 0 0
10 32 1 0 0 0 0
10 45 1 0 0 0 0
11 31 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 31 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
4.2 InChl
InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
4.3 InChlKey
WXCXUHSOUPDCQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
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
