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
0.1072 -0.9478 1.8220 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2335 1.0382 0.2048 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 -2.7907 -1.1491 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 -2.7413 0.3397 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -1.8524 -1.6121 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 2.9156 -1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5943 -2.9893 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 0.8046 0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 1.0105 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6308 -0.9501 0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5188 -0.1474 0.6829 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 2.1275 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 2.0819 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 3.2817 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 2.3503 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 0.2507 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 0.1595 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 0.7585 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 0.9222 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 -1.2307 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7665 -0.4460 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 1.7169 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 -0.6923 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 0.2950 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 -1.8578 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -1.0951 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 1.4708 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 0.2661 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 -1.9940 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4960 -1.7530 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3777 0.0378 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 4.2194 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 3.0906 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 3.4662 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 1.5234 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 3.2692 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 2.4434 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 1.9995 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9126 -1.8582 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1099 -1.1815 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 2.6575 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 -2.9408 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0753 2.2280 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6142 0.0605 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5529 -1.3738 0.0859 H 0 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 44 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 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 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 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 27 2 0 0 0 0
22 41 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 42 1 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 31 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-fluorobenzamide
4.2 InChl
InChI=1S/C20H14F4N4O2S/c1-19(2)17(30)27(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)28(19)12-5-6-13(16(26)29)15(21)8-12/h3-8H,1-2H3,(H2,26,29)
4.3 InChlKey
JSFOGZGIBIQRPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)N)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
