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
2.1968 -2.7947 -2.6309 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 -3.4546 -1.8174 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -1.9482 -3.3844 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1526 -1.9400 2.4504 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5291 0.1922 2.6480 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 -0.6544 3.4040 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9363 -1.3217 2.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 -2.8574 1.4377 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9460 -1.3277 2.8756 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 2.0925 -0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 4.5493 -1.0486 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 3.0027 -1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5007 1.9415 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6228 -2.3124 -1.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 3.6392 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4126 2.7548 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8886 2.8309 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 4.4639 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6506 0.9125 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 1.0518 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 0.7051 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7066 -0.0816 -1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 -0.4965 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -1.2833 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 -1.4907 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 0.2242 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -0.6515 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 1.0036 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4244 -2.3458 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 -0.7175 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -0.6996 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 0.1277 -1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 -1.5242 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -1.5902 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 2.0369 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 3.3877 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 5.1807 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5843 3.8405 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1644 5.0516 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 1.9055 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 5.1807 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2511 1.4685 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 0.0839 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 -2.4267 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 0.2705 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7951 1.6105 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 0.1014 -2.6858 H 0 0 0 0 0 0 0 0 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 30 1 0 0 0 0
5 30 1 0 0 0 0
6 30 1 0 0 0 0
7 33 1 0 0 0 0
8 33 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 17 2 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 40 1 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 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 33 1 0 0 0 0
28 32 2 0 0 0 0
28 46 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
4.2 InChl
InChI=1S/C20H13F9N2O3/c1-17(33,16(32)31-13-3-2-10(8-30)15(7-13)20(27,28)29)9-34-14-5-11(18(21,22)23)4-12(6-14)19(24,25)26/h2-7,33H,9H2,1H3,(H,31,32)
4.3 InChlKey
VJIVKRQGSGBLFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
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
