3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
5.9927 2.5779 0.3216 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 1.6284 1.6606 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 2.9087 -0.0724 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4100 3.4854 1.8495 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 1.5114 -1.1306 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 3.3987 -0.2232 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 2.8215 -2.1449 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5922 -2.6738 0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 -2.0102 2.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -2.7411 0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 -1.3273 -1.2757 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 -3.1283 -1.2814 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2578 -4.6026 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 -2.4614 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -4.8333 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 -4.1601 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3066 -2.3623 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0854 -1.7808 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -0.3670 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 0.2856 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 0.3250 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8255 -0.3946 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 1.6299 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6557 1.6693 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 2.3218 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 0.5895 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -0.4596 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 2.4092 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 2.3276 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 1.5089 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 0.4596 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 1.4439 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 -3.0976 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 -5.0069 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -5.1766 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 -1.3882 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -2.8712 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1994 -4.4692 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 -5.9108 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -4.2949 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 -4.6147 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -1.2015 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 -0.2628 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 -0.1915 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 3.3699 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 0.6518 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -1.1911 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 2.2708 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 0.3987 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 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 29 1 0 0 0 0
6 29 1 0 0 0 0
7 29 1 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 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 29 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3,5-bis(trifluoromethyl)benzoyl]-N-(4-chlorophenyl)piperidine-3-carboxamide
4.2 InChl
InChI=1S/C21H17ClF6N2O2/c22-16-3-5-17(6-4-16)29-18(31)12-2-1-7-30(11-12)19(32)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h3-6,8-10,12H,1-2,7,11H2,(H,29,31)
4.3 InChlKey
MOQCFMZWVKQBAP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)NC3=CC=C(C=C3)Cl
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
