3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
3.1468 3.4176 1.1325 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 3.4772 -0.9986 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 1.5612 -0.0063 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5982 -0.0245 0.4858 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5588 -2.2031 0.5907 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5914 -1.2006 -1.3508 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 -0.3137 2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6566 2.2964 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 0.0516 -0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -2.9681 0.7346 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -1.5517 0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -1.9987 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2933 -1.8016 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 -1.3860 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 -2.3563 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5208 -2.5407 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 -2.4931 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 -0.5197 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7412 0.3572 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 1.7268 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9606 -0.2060 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 0.6004 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 2.5334 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 1.9701 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 2.9576 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 -1.0998 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 2.8504 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0979 -1.1364 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 -1.0372 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 -2.7294 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 -1.0301 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8087 -1.3498 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 -0.3747 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 -1.9859 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 -3.3261 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 -1.6097 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 -3.2952 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9834 -3.8723 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -2.6543 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 -3.4435 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -1.6480 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 -1.2790 0.1875 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3862 3.6032 -0.3540 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5342 2.6034 -1.0229 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0961 4.0107 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 2.5068 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -1.0750 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 -1.9997 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 28 1 0 0 0 0
7 18 2 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 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 39 1 0 0 0 0
17 40 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
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
M ISO 3 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
2,4,5-trideuterio-N-(piperidin-2-ylmethyl)-3,6-bis(2,2,2-trifluoroethoxy)benzamide
4.2 InChl
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/i4D,5D,7D
4.3 InChlKey
DJBNUMBKLMJRSA-JZLVSFENSA-N
4.4 Canonical SMILES
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1OCC(F)(F)F)[2H])C(=O)NCC2CCCCN2)OCC(F)(F)F)[2H]
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
