3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
0.7795 -1.9680 -2.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2892 -1.9616 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1082 -1.2863 1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2568 0.8933 -0.3662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 -0.1924 -1.0901 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 -0.0992 -1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 -1.0142 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 1.3437 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 -0.4767 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 1.8024 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9310 1.3728 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3385 0.8483 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 -1.1256 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5876 -0.3580 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3937 1.5683 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2829 -0.9938 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8916 -0.8441 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6976 1.0819 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9465 -0.1243 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 -1.6304 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -0.7548 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6602 -2.1704 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1623 -0.9588 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 -0.4191 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9575 -1.8345 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5149 -0.6084 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 0.5605 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6307 1.3609 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5419 0.8513 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3125 2.4520 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2237 1.9424 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6090 2.7427 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -0.4306 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8661 -1.1031 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -2.0256 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 1.4198 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 2.0220 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 -0.5269 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.1622 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 2.8085 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 1.8873 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 1.1370 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9996 2.4699 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 0.4197 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7801 -0.9230 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2135 2.5082 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 -1.1368 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 0.0296 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0861 -1.7811 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5191 1.6421 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9619 -0.5024 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9499 -0.3344 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5063 -2.8527 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2184 0.2597 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8012 -2.2612 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6234 1.1676 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0441 0.2445 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8343 3.0755 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2334 2.1692 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1399 3.5922 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 26 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
15 18 2 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-benzoylphenoxy)-N-(1-benzylpiperidin-4-yl)acetamide
4.2 InChl
InChI=1S/C27H28N2O3/c30-26(28-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21)20-32-25-13-11-23(12-14-25)27(31)22-9-5-2-6-10-22/h1-14,24H,15-20H2,(H,28,30)
4.3 InChlKey
SHHUPGSHGSNPDB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1NC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)CC4=CC=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
