3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-8.1416 -2.7710 -0.7426 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 1.1818 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 1.8410 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 1.0140 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5644 -0.7580 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3025 -2.0129 -0.5542 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0115 0.6259 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 0.8264 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 1.3470 0.4907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6384 0.0737 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 0.5257 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 0.9335 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 0.2364 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9385 2.6787 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 0.6112 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6425 0.2582 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 -0.7968 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1884 0.2840 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 1.2214 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 -1.0326 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5726 -1.8187 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0872 -0.7378 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2608 -0.4083 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 0.8862 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2793 -1.7894 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4091 -1.3677 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6564 0.0700 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0076 -1.9994 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 -0.7260 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 1.9529 -1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1271 -0.3500 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 1.2028 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -0.4330 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 1.8950 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 0.4605 -2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 1.4999 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 0.2236 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -1.0026 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8696 2.7292 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2857 3.4771 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9635 2.9445 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 0.9551 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 -0.8289 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 1.0720 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 2.2323 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 -1.7876 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7218 -2.6380 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6359 -0.7171 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -2.3808 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6431 1.1029 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 -2.8569 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 0.9900 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 2.6642 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 2.3334 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7315 -0.8198 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5089 -0.6774 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2640 0.7339 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
3 24 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 28 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
20 26 2 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
4.2 InChl
InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
4.3 InChlKey
PUOAETJYKQITMO-LANLRWRYSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCCN(C3=O)C(C)C4=CC=C(C=C4)F)OC
4.5 lsomeric SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN(C3=O)[C@@H](C)C4=CC=C(C=C4)F)OC
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
