3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
3.1777 3.4373 -0.6928 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 0.1297 -1.8576 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 1.4330 -0.2026 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 1.1051 -1.8102 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8195 -1.0215 -1.2968 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4626 -2.0677 0.5692 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 -2.5243 -1.1787 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 1.5063 1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 1.1851 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 0.1352 1.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 2.3674 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2571 2.4488 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 1.3923 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 -0.5234 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 0.7924 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -0.6925 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 1.8130 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 -0.4499 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 0.8634 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0554 -1.6254 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 -1.9635 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -0.7600 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 0.4705 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -2.8964 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6435 -3.0654 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -1.4893 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 3.3645 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 2.0406 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9672 3.1992 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0623 2.7487 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 0.5492 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 1.1487 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 -1.5067 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9927 -2.1185 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6037 -1.7682 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 -3.7545 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 -4.0551 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 26 1 0 0 0 0
6 26 1 0 0 0 0
7 26 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
20 33 1 0 0 0 0
21 25 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl]-2-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
4.3 InChlKey
KVDJTXBXMWJJEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)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
