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
3.2119 -1.4535 -0.3751 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 -3.1035 -1.7813 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -3.4995 0.3658 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7121 0.7518 -1.8484 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.8486 2.6915 -0.8598 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7769 0.9328 0.0464 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0203 -0.1617 2.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 -2.4461 0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 -0.3393 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0446 2.9050 0.8856 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 1.4209 0.7627 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 1.9838 0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8162 2.0723 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 1.8139 -1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 2.7195 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 2.6184 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 2.3234 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 0.2303 1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 -0.6098 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -1.9118 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 -0.0814 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 -0.8550 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 -2.6854 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 -2.1570 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 -2.8637 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4219 1.0705 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8601 -2.7334 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 1.3669 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 0.9576 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 1.3399 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 3.0645 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 0.7646 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 1.9805 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0242 3.7581 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1925 2.4488 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 1.6217 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 3.3386 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1488 2.8312 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3509 3.3358 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 2.2755 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 1.6611 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 0.9233 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3461 -3.7041 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -2.7648 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 -3.9078 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -2.2493 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 1.5635 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5965 1.4710 -0.5104 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
4. 国际命名与标识
4.1 IUPAC Name
N-(piperidin-2-ylmethyl)-2,5-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)
4.3 InChlKey
DJBNUMBKLMJRSA-UHFFFAOYSA-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
-
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
