3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
4.1269 0.0486 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 3.0216 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0435 -0.9807 0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 0.3855 -0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 1.2979 0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -0.0332 1.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 1.7901 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5091 -0.4946 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 2.2015 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 -0.1269 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 0.0048 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 1.8252 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 0.4533 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4104 0.8877 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3223 0.7561 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 -0.7637 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2242 -0.2854 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4940 -1.8006 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3452 -0.8688 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 -0.2067 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6028 -2.3643 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0236 -1.9070 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 0.4762 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2003 -1.1496 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9784 0.2161 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4424 -1.4096 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8315 -0.7268 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3777 -0.2467 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 1.9462 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1232 2.4567 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 -1.5375 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 -0.4325 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 2.1658 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 3.2329 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -0.7676 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3901 -0.3184 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6243 0.3820 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -1.0882 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -0.0061 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 1.5431 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -0.1580 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3413 1.3441 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1671 -2.1571 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6841 -0.5222 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1445 -3.1718 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8888 -2.3610 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 1.2372 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9023 -1.6846 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2203 0.7863 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1026 -2.1453 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3738 -0.5756 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6921 -0.4729 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4446 0.8279 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 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 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1H-indol-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C22H25N3O3/c1-27-18-6-8-19(9-7-18)28-15-14-24-10-12-25(13-11-24)22(26)21-16-17-4-2-3-5-20(17)23-21/h2-9,16,23H,10-15H2,1H3
4.3 InChlKey
HAZPAMUWUHDPDA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OCCN2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
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
