3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.8522 -1.4674 0.9944 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1135 1.4062 -0.9209 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1116 -3.1583 -0.1795 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5354 2.0283 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 2.2336 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 -2.5959 0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 1.0656 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 0.7621 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -0.1573 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7147 -0.8531 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 -0.4882 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9777 -2.3516 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 -1.9992 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 1.3226 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 -4.0310 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1803 1.9373 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 3.2888 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 1.6091 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 3.8106 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 2.9614 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 1.1100 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 -0.0263 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 -1.2658 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7362 0.1958 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 -2.3321 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 -0.8705 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2510 -2.1345 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -0.5283 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -0.7061 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5098 -0.4049 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 -0.0261 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 -0.0740 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 -2.7864 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -2.8300 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 -2.4600 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0262 -2.1759 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5879 -4.4682 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3990 -4.2128 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 -4.5676 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 3.9474 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 4.8774 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 3.4398 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9317 -0.2130 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6767 -3.3161 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6269 -0.7168 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 27 1 0 0 0 0
4 14 2 0 0 0 0
5 21 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 16 2 0 0 0 0
7 18 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide
4.2 InChl
InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
4.3 InChlKey
XEDHVZKDSYZQBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)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
