3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-6.4967 -1.8375 0.7268 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6991 -2.0671 -0.4650 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -1.4798 1.6233 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0344 1.1069 0.9796 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1349 -0.8016 -0.0460 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8045 1.0236 -1.1811 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -1.3634 -1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 0.2663 -0.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3418 -0.8566 -0.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 2.2209 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8781 -0.2651 0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -0.6596 -0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 -0.3819 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 0.7723 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -1.4337 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -0.3169 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 0.8949 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 -0.8714 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3458 0.1646 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5832 0.7937 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 -1.2740 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 2.7983 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6526 2.1356 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 -0.1037 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 0.6200 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 0.7838 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9819 0.2268 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -0.4793 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4535 0.3840 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 0.3872 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2110 -0.8553 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 1.0857 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 1.6486 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 -2.2711 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 -1.8355 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1615 0.0727 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -1.1535 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 0.1708 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5039 0.2573 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4646 3.8455 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6059 2.6466 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 1.0529 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 1.3475 1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 -0.9365 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 18 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 17 1 0 0 0 0
10 22 2 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
11 38 1 0 0 0 0
12 24 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(trifluoromethyl)pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
4.2 InChl
InChI=1S/C17H15F6N5O/c18-16(19,20)11-3-4-13(25-10-11)26-15(29)28-8-6-27(7-9-28)14-12(17(21,22)23)2-1-5-24-14/h1-5,10H,6-9H2,(H,25,26,29)
4.3 InChlKey
JFRYYGVYCWYIDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=C(C=CC=N2)C(F)(F)F)C(=O)NC3=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
