3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
0.4656 -0.7517 1.6744 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 -1.5565 0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -0.3412 -2.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 -1.8657 0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 0.5761 -0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -1.3304 -0.5418 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2357 -2.4193 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0219 -3.5944 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 -4.1254 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -3.0179 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 -0.4842 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -1.2563 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 1.5271 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 1.1018 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -0.0935 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 0.9570 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4336 1.2721 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6899 0.5728 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0462 1.4735 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 2.3600 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0557 -0.7728 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 1.5633 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3953 -1.1281 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0031 1.2083 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 2.7628 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2860 3.6493 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 -0.1374 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 3.8507 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -0.6881 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -2.8065 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -2.0029 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 -4.3923 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -3.2785 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9239 -4.5425 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -4.9402 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 -2.6934 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 -3.4179 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 0.6966 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 1.6480 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 2.4882 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 0.1488 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 1.8399 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 1.8992 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7519 0.2091 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 0.6539 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 2.2247 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 -1.5535 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3908 2.6150 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6801 -2.1759 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7613 1.9795 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4789 2.9201 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 4.4966 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4120 -0.4139 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6902 4.8546 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 25 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 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(2-oxo-2-phenylacetyl)-N-(3-phenylpropyl)piperidine-2-carboxamide
4.2 InChl
InChI=1S/C23H26N2O3/c26-21(19-13-5-2-6-14-19)23(28)25-17-8-7-15-20(25)22(27)24-16-9-12-18-10-3-1-4-11-18/h1-6,10-11,13-14,20H,7-9,12,15-17H2,(H,24,27)/t20-/m0/s1
4.3 InChlKey
QXYDCLICGYMGIX-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CCN(C(C1)C(=O)NCCCC2=CC=CC=C2)C(=O)C(=O)C3=CC=CC=C3
4.5 lsomeric SMILES
C1CCN([C@@H](C1)C(=O)NCCCC2=CC=CC=C2)C(=O)C(=O)C3=CC=CC=C3
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
