3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
6.0566 1.3171 2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 -2.9076 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1432 0.8860 0.9168 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 -2.1063 -0.9767 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4744 2.6959 -1.3567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -0.4631 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -0.6474 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -0.0968 2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7340 -1.7207 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 0.5776 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 1.1108 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 -1.8442 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -3.0873 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 1.0183 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -3.2364 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 0.7717 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9106 -0.5123 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7781 1.8212 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 -2.0357 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7651 -0.7463 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6324 1.5870 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1260 0.3034 -2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0107 -0.7529 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1845 -0.5194 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9765 0.7131 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9410 1.0709 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7833 1.5522 -1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6725 2.2402 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4035 3.0110 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 0.3782 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 -0.8153 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 -1.5303 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -0.9523 2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 0.1212 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2170 -1.6766 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -2.6146 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 1.4569 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 0.4036 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 2.0064 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 1.3106 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 -0.9437 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -1.9046 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 -3.9816 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 -3.0256 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -3.3175 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 -4.1472 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 -1.3291 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6347 -1.3373 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3989 2.8252 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1491 -1.7459 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9132 2.4041 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7911 0.1210 -3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 -0.0341 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6119 -1.2579 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1340 0.4510 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0663 1.3428 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4291 2.5391 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9463 3.9323 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 27 1 0 0 0 0
5 29 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 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
18 21 2 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
4.2 InChl
InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
4.3 InChlKey
KPBNHDGDUADAGP-VAWYXSNFSA-N
4.4 Canonical SMILES
C1CN(CCC1CCCCNC(=O)C=CC2=CN=CC=C2)C(=O)C3=CC=CC=C3
4.5 lsomeric SMILES
C1CN(CCC1CCCCNC(=O)/C=C/C2=CN=CC=C2)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
