3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 0 0 0 0 0 0999 V2000
7.2812 -0.0143 -1.8373 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.0827 -1.7199 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 -1.8899 -1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 3.1358 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 1.8140 2.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 2.7254 -0.8965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -0.3440 1.1473 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 -1.2063 0.3864 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 0.0618 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 0.5474 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 -0.1219 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -0.2840 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0580 -0.9442 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 1.0291 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 -1.0935 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 -1.2931 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 -0.4647 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 1.2657 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 1.6630 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9504 0.8479 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -0.3804 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 0.9218 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0553 2.1428 -2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4310 2.5400 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 -2.5944 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 2.7799 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5490 -2.9942 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 1.9289 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 -0.6835 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 1.9748 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 1.6866 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6446 0.3772 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 -3.1246 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -3.4155 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8489 -3.3231 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 -4.5085 -1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 -4.7993 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 -5.3458 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 4.2574 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9829 3.3691 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 5.4764 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 1.5939 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 0.5413 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 -0.5898 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.8594 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 0.2040 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 -1.2918 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -0.9645 2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -1.9833 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 -2.1398 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4297 -1.1015 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4848 0.7759 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 1.5068 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 2.3284 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9839 3.0345 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5713 3.4619 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7122 -2.9575 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 -3.7599 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 -1.7056 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 3.0007 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -2.4825 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 -3.0015 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6024 -2.5554 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7050 -3.3448 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2349 -4.2932 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 -4.9342 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4313 -5.4512 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 -6.4233 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 4.4365 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 4.0440 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 2.6481 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8148 4.0637 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 3.9390 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 6.3544 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 5.6883 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 5.3037 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 16 2 0 0 0 0
4 28 1 0 0 0 0
4 39 1 0 0 0 0
5 28 2 0 0 0 0
6 31 1 0 0 0 0
6 40 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
19 24 2 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 26 2 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 33 2 0 0 0 0
25 34 1 0 0 0 0
26 56 1 0 0 0 0
27 35 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
31 32 2 0 0 0 0
33 36 1 0 0 0 0
33 61 1 0 0 0 0
34 37 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 38 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-bromo-2-[(4-ethoxycarbonyl-4-phenylpiperidin-1-yl)methyl]-5-methoxy-1-phenylindole-3-carboxylate
4.2 InChl
InChI=1S/C33H35BrN2O5/c1-4-40-31(37)30-25-20-29(39-3)26(34)21-27(25)36(24-14-10-7-11-15-24)28(30)22-35-18-16-33(17-19-35,32(38)41-5-2)23-12-8-6-9-13-23/h6-15,20-21H,4-5,16-19,22H2,1-3H3
4.3 InChlKey
ILQTXCFJXBKHTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC)Br)C3=CC=CC=C3)CN4CCC(CC4)(C5=CC=CC=C5)C(=O)OCC
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
