3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
0.9940 -1.9534 1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 1.9310 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 3.5017 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 0.0394 -0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -2.7209 -0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -2.1390 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -2.3901 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 -0.7775 -1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 -1.2038 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 0.3557 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 -2.2598 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 0.8885 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 0.5254 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -2.9035 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 -2.0516 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5578 0.9600 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 -0.2691 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 -0.5712 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8510 0.6003 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 1.8108 1.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 -0.6289 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6295 -0.1943 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 0.0706 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7784 0.1558 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 1.4391 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5131 1.5247 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 2.1663 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 4.0938 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -2.9220 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 -2.5831 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 -3.2882 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 -0.5483 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -0.8282 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -1.0554 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 -1.4105 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 1.2868 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 0.5217 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 -2.9689 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -2.6864 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -3.9633 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0833 -2.3290 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 -2.2743 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 -0.6150 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2673 0.9294 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 2.1035 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 2.7332 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 1.2674 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7213 -1.2479 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 -0.4749 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -0.4835 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1954 -0.3334 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2868 1.8739 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7266 2.0857 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 4.0256 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 3.6791 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 5.1586 -0.6913 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 27 1 0 0 0 0
3 28 1 0 0 0 0
4 9 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 14 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 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 13 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 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 23 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-methoxyphenyl)ethyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
4.2 InChl
InChI=1S/C23H28N2O3/c1-17-5-3-4-6-21(17)23(27)25-15-12-19(13-16-25)22(26)24-14-11-18-7-9-20(28-2)10-8-18/h3-10,19H,11-16H2,1-2H3,(H,24,26)
4.3 InChlKey
UTSUBQVCTPCCQF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)N2CCC(CC2)C(=O)NCCC3=CC=C(C=C3)OC
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
