3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.1928 -1.9983 0.5640 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -1.1958 1.1991 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 -1.7804 -0.8795 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 0.2242 2.3348 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8480 -1.8285 -0.4097 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 2.0102 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5634 1.0259 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3783 0.4132 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 1.3038 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3162 -0.1156 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 2.2851 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 -0.5827 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9006 1.7444 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 1.3204 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7454 0.1759 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 0.4841 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -1.2173 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -0.0282 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 0.2147 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 -0.8097 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 -0.5666 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 -1.0789 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6912 1.6834 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 -0.1120 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 -0.8573 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 3.2613 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 2.4615 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8366 -0.7633 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 -1.5226 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 2.4308 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 1.6592 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 0.6076 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -1.2084 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 -0.7736 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
5 22 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 15 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 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 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
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-2,2,2-trifluoroethanone
4.2 InChl
InChI=1S/C14H12F5NO2/c15-9-1-2-10(11(16)7-9)12(21)8-3-5-20(6-4-8)13(22)14(17,18)19/h1-2,7-8H,3-6H2
4.3 InChlKey
LXHBFJXPZNAZHS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C(=O)C2=C(C=C(C=C2)F)F)C(=O)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
