3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-0.5807 3.8863 0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 -0.0324 -2.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 -0.8489 -1.2080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 2.3845 -1.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 -1.3633 -0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 -1.3869 2.9958 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 0.4262 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 1.0058 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 -1.1312 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 0.0084 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 0.9827 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 -1.7682 -2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 -2.2962 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 2.7349 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 -0.0133 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 1.6626 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 0.2043 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -0.2640 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2542 1.2205 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 3.4207 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3541 -2.2947 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6867 -1.1720 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 -0.3570 2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 1.1140 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9013 0.0978 2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 -2.6983 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -1.1483 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 -2.3740 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 1.0062 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 0.3885 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 1.9812 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 -1.7065 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -1.4851 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 -2.7937 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 -3.1764 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 0.8548 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 -0.5311 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 0.5716 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7735 1.6673 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1293 3.2561 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 4.4168 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 3.3733 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9775 -3.1834 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 -1.1945 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 1.4687 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 -0.3292 3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8301 -2.7515 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -2.9095 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4377 -3.4780 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 -1.6853 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -1.7735 3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 -2.0654 -3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 -3.0026 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 -2.9350 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 27 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 50 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[acetyl(methyl)amino]methyl]-4-amino-N-methyl-N-[(1-methylindol-2-yl)methyl]benzamide
4.2 InChl
InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
4.3 InChlKey
AWTBJNJPBKTHEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N(C)CC1=C(C=CC(=C1)C(=O)N(C)CC2=CC3=CC=CC=C3N2C)N
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
