3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-3.1216 0.3031 -2.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7512 -2.3411 -1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 0.3881 -0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 -0.7608 -0.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3894 0.6789 2.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 -1.1193 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 -2.2892 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1908 -1.2336 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 0.2165 0.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0592 -3.6373 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 -2.5837 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 -3.7439 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 0.4748 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 0.3088 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 1.3058 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 -0.9172 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5653 1.3826 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 0.5525 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 -1.6181 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 2.5544 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8132 1.2822 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4273 -1.2315 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 -0.3022 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 3.6258 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 2.3536 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3486 3.5254 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8682 -0.9510 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 -0.0640 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6419 0.8056 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -0.0893 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6690 1.6119 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0016 1.5118 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 -1.2288 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -2.2232 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 -2.2611 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9584 -0.4581 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -1.1162 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 0.2675 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 -4.4457 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 -3.7726 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6415 -2.6562 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 -2.6551 2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4626 -4.6931 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 -3.7546 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 0.9894 -2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 1.5543 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 2.2531 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6753 -1.5486 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 -0.8057 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 0.3210 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 1.1665 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 0.3782 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 -1.8560 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4002 -2.5648 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 2.6461 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1284 0.4110 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 -0.0595 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 0.6227 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 4.5386 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6734 2.2794 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 4.3602 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 -1.8915 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0738 -1.2352 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3581 0.8645 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9227 -0.7454 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1922 2.2976 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7954 2.1192 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 22 2 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 30 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 55 1 0 0 0 0
21 25 2 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclohexyl-2-phenyl-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetamide
4.2 InChl
InChI=1S/C27H35N3O2/c31-25(14-13-21-8-7-17-28-20-21)30-18-15-24(16-19-30)29-27(32)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1,3-4,7-10,17,20,23-24,26H,2,5-6,11-16,18-19H2,(H,29,32)
4.3 InChlKey
RMFOYNMWESQGBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(C2=CC=CC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4
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
