3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-5.8569 -0.0172 -0.3450 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4821 -2.0699 1.1945 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0245 -2.3300 -0.3282 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 -2.3766 -0.8889 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 -3.2520 -0.0673 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -1.2403 0.6751 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -1.5831 -1.4545 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 0.6101 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 1.6388 2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7655 0.5467 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1036 0.2108 -1.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 2.3632 -0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6321 3.7948 -2.3155 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2331 -1.0889 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 2.8259 -0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7177 1.6655 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 3.9359 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 1.8026 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 1.3546 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2334 0.5113 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 -0.4783 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2698 3.3685 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 1.3109 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9738 0.9769 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 0.8893 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 0.5551 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -1.7473 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -0.3074 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8180 -1.7642 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -2.8455 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 -1.9490 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6726 -1.4056 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -2.6747 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0856 -1.2308 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 2.0482 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4415 1.2645 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 2.5279 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6219 3.5810 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 4.7372 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 4.3939 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 1.6039 2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 0.9621 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 0.8572 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 0.2512 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 0.6758 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 -3.8429 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7373 -3.5403 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
1 11 2 0 0 0 0
1 20 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 31 1 0 0 0 0
6 31 1 0 0 0 0
7 31 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 18 2 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 22 3 0 0 0 0
14 34 3 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 45 1 0 0 0 0
30 33 2 0 0 0 0
30 46 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
4.2 InChl
InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30)
4.3 InChlKey
JTMLMJOBCBXFES-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(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
