3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
5.0498 -4.6523 0.3583 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4942 0.0695 1.2843 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 3.6366 0.6474 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 4.8852 -1.0862 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 3.6817 0.3583 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 5.5744 0.9725 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 2.3037 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8644 -1.7735 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 3.2384 2.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 4.4233 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6989 -3.7026 1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 0.2236 -1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -0.6944 -1.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -0.0005 -2.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5302 -0.6792 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 1.3009 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0192 -0.6968 -3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 -0.1710 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 1.0713 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 -0.0202 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 -1.9598 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 -0.8647 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 -0.6416 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 -2.5813 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -1.9221 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 -0.1448 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 -2.2585 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7530 -2.5706 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 -2.9324 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0953 -0.8187 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 4.4749 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1347 -2.2125 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0223 -2.3033 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1384 -1.2828 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 1.0030 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8220 -0.1501 -3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 -0.7459 -4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 -1.7239 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 1.7129 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 0.9782 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 -2.4939 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 -0.0904 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2788 -3.5797 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 0.9429 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -2.8352 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0492 -2.7381 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3318 -3.2274 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7814 -2.5194 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8349 -0.3466 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3763 -1.0430 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0410 -1.6558 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 7 1 0 0 0 0
3 9 2 0 0 0 0
3 10 2 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
7 16 1 0 0 0 0
8 28 1 0 0 0 0
8 33 1 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 27 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 28 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
29 32 1 0 0 0 0
30 32 2 0 0 0 0
32 46 1 0 0 0 0
33 34 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(trifluoromethylsulfonyloxy)pyrazol-1-yl]ethyl]benzoate
4.2 InChl
InChI=1S/C21H17Cl2F3N2O5S/c1-3-32-20(29)14-6-4-13(5-7-14)12(2)28-19(33-34(30,31)21(24,25)26)11-18(27-28)15-8-16(22)10-17(23)9-15/h4-12H,3H2,1-2H3/t12-/m0/s1
4.3 InChlKey
AXQYETYTUKRFPY-LBPRGKRZSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)C(C)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)OS(=O)(=O)C(F)(F)F
4.5 lsomeric SMILES
CCOC(=O)C1=CC=C(C=C1)[C@H](C)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)OS(=O)(=O)C(F)(F)F
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
