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
-0.0351 1.0753 1.4253 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 3.1628 -0.3446 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 2.8376 0.8212 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 2.5613 -1.3354 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -3.2823 -0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5010 0.3472 -0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.0786 0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 -1.1416 0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6575 2.4640 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5813 0.5090 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 -2.4779 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 -2.3712 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 -3.4139 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -3.0281 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 -0.3518 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 -0.5325 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 -0.7852 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 -1.3342 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 0.7987 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 0.5499 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3345 -1.7727 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 0.8974 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 -0.8021 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0785 1.3307 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 0.5304 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6854 -1.4251 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -0.0901 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4503 2.3382 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5257 1.0854 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 0.2408 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9244 3.1588 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1926 -3.6317 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -4.3786 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 -2.9886 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 -3.9986 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -3.1791 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 -2.3511 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6348 -2.3667 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 1.4322 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 1.3240 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 -2.8161 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 -1.4399 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 2.3581 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 -2.2054 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8505 3.0169 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7505 4.1820 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3341 3.1716 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6224 2.6528 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 12 2 0 0 0 0
6 29 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 29 1 0 0 0 0
9 31 1 0 0 0 0
9 45 1 0 0 0 0
10 30 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 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]-N-methylbenzamide
4.2 InChl
InChI=1S/C21H17F3N4O2S/c1-20(2)18(30)27(15-9-6-13(11-25)16(10-15)21(22,23)24)19(31)28(20)14-7-4-12(5-8-14)17(29)26-3/h4-10H,1-3H3,(H,26,29)
4.3 InChlKey
GOTJOTNPYGBVOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=S)N1C2=CC=C(C=C2)C(=O)NC)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
