3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
1.8890 0.8893 -0.0206 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9497 -1.1867 -0.1257 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 -1.8766 1.2124 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2398 -2.2769 -0.9275 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1621 -4.2489 -0.8825 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 -3.5164 0.7982 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 -3.5188 0.8974 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 2.4740 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6544 0.3974 1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 0.2055 -1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 1.6402 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 -1.0115 2.8843 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 -0.2353 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6292 1.0844 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8705 -0.0600 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -1.3597 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 2.9403 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 2.0402 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 2.5139 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 4.3053 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 0.4996 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1687 -1.8861 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 -0.7559 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 3.8832 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 4.7788 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2513 0.6595 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 -1.7437 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 -0.4707 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 -3.2672 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 -0.8973 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -0.6419 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 -0.9709 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 1.4914 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9709 1.8145 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2384 0.6822 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 0.3233 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 0.9738 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 5.0054 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 4.2579 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 5.8450 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2958 1.6438 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 -2.6089 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 -0.3595 -3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 29 1 0 0 0 0
8 17 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
12 30 3 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 28 2 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
4.2 InChl
InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
4.3 InChlKey
LWUSZIVDPJPVBW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)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
