3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
6.6561 0.8979 -0.6490 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 2.3314 0.5553 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 0.4614 1.4338 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 -1.4066 -1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 0.6830 -0.6108 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1085 -0.2254 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7111 -0.1722 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 2.1789 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2010 0.9819 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1586 -0.4963 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5439 1.7510 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 0.9352 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1123 -0.1985 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 -0.2657 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 -1.2067 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -1.3407 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -2.2819 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -2.3488 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -0.8194 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 0.3473 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0924 -0.8706 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 -0.2738 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 0.3440 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6730 0.9946 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 -1.0815 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 0.1081 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 2.6534 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7775 2.9311 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5436 -1.2610 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2002 -0.9227 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 1.4244 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2083 2.6164 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9746 0.4215 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7327 1.7930 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 0.5162 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0721 -1.1683 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4961 -3.0670 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 -3.1900 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -1.3590 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -0.3025 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 0.8130 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 19 2 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(piperidin-4-ylidenemethyl)phenoxy]-5-(trifluoromethyl)pyridine
4.2 InChl
InChI=1S/C18H17F3N2O/c19-18(20,21)15-4-5-17(23-12-15)24-16-3-1-2-14(11-16)10-13-6-8-22-9-7-13/h1-5,10-12,22H,6-9H2
4.3 InChlKey
UCWSAUMVNSJJNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)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
