3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
2.3166 4.6090 -1.4871 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 1.6379 1.6076 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 -1.7636 -2.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9014 -0.0321 2.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -1.3618 0.7291 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 -1.2985 -0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 -1.1315 -2.2564 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 -2.4715 -1.1439 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 -3.7653 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.4968 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 -3.5281 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7183 -2.6195 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0223 -1.8159 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 -0.1510 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 1.0991 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -0.8879 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 1.6941 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 1.6830 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 -0.2371 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 2.8813 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 2.8702 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 0.1688 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 -0.0086 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 3.4694 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1114 0.8020 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 0.6245 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 1.0298 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 -2.7683 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -4.3913 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 -4.3436 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -1.8869 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3326 -0.5287 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 -3.0692 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 -4.4860 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 -2.4324 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 -3.1031 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 1.2450 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 1.2236 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2993 3.3476 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 3.3281 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 0.0086 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0311 -0.3117 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 1.1180 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 0.8024 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 27 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 13 2 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-fluorophenyl)-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m1/s1
4.3 InChlKey
VXQCCZHCFBHTTD-OAHLLOKOSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
C1C[C@H](CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F
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
