3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-7.5726 1.4289 -1.0662 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 -3.5506 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 1.6209 -1.9327 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6699 1.8548 0.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -2.0510 0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 -0.6116 -0.5791 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9845 -0.3394 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -1.2373 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6230 -0.6994 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -2.6489 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 -3.0732 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 0.8962 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 0.6978 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -2.4308 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -1.3780 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 2.1678 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8943 1.7125 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -1.9323 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3391 3.1904 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 2.9641 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -0.9224 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 -0.1062 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 -0.8044 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 0.8280 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3140 0.1297 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6664 0.9460 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 1.4365 -3.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3080 1.9119 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 0.0550 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6131 -0.7393 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 -3.3096 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 -2.7250 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6593 -3.1992 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -4.0405 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 -1.0371 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -1.0365 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 -0.5266 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 2.3596 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -2.8078 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -2.3071 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 4.1721 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2851 3.7841 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 -0.2414 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0196 -1.4337 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7926 0.1661 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 0.4344 -3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5277 1.6795 -3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 2.1466 -3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6105 2.2180 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8193 0.9729 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0791 2.6871 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C22H23BrN2O3/c1-27-19-8-6-14(12-20(19)28-2)7-9-21(26)25-11-10-18-16(13-25)15-4-3-5-17(23)22(15)24-18/h3-6,8,12,24H,7,9-11,13H2,1-2H3
4.3 InChlKey
KSWKGFQBWQYQAW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC(=O)N2CCC3=C(C2)C4=C(N3)C(=CC=C4)Br)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
