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
-0.1683 -1.1144 1.4114 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9008 1.4289 0.5228 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 -3.1291 -0.3250 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4028 -2.7871 0.8506 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 -2.5419 -1.3036 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 3.2534 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2945 -0.5441 -0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 1.0099 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 1.1139 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4296 -2.6207 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7815 -0.4175 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 2.4129 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 2.3328 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 2.9447 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 3.3519 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 0.3066 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4317 0.4392 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 0.7827 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 1.2217 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -0.8981 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9359 -0.5461 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 1.7885 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 -0.8694 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 0.6670 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 -1.4526 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9852 -0.6702 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8493 1.4653 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2496 0.1363 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 -2.3042 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3146 -1.2524 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 -0.1695 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6836 -3.3385 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 2.2666 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 3.9216 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 3.0766 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 3.5492 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 4.3254 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 2.9408 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 2.2576 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -1.5195 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2254 -1.3327 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 2.8282 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 -2.4841 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 2.2596 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -3.1435 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4839 -4.3738 -0.2473 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1196 -3.3094 1.0397 H 1 0 0 0 0 0 0 0 0 0 0 0
8.3719 -2.8784 -0.6752 H 1 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 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 24 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 23 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 28 2 0 0 0 0
23 29 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 43 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
M ISO 3 46 2 47 2 48 2
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-(trideuteriomethyl)benzamide
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)/i3D3
4.3 InChlKey
WXCXUHSOUPDCQV-HPRDVNIFSA-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
[2H]C([2H])([2H])NC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C2(C)C)C3=CC(=C(C=C3)C#N)C(F)(F)F)F
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
