3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 0 0 0 0 0 0999 V2000
1.6385 1.9274 3.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3274 2.7127 -3.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 -2.1162 -2.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 1.4714 -1.5257 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -1.4242 -1.2145 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 0.0868 0.6034 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 -2.8734 0.3994 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 1.0974 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 1.6610 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 2.3960 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9514 0.3144 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 -0.3017 -1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 2.2588 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -1.8009 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 -1.9901 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 1.4223 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -2.2204 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -1.7711 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 -2.3148 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -2.0794 -1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -1.2799 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 3.1671 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 2.8543 -1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 0.6313 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 -2.8003 1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 3.7690 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 3.6135 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 -1.7373 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 -0.7556 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 -3.0988 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6592 -1.2156 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 -0.7326 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 1.1288 3.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -0.1709 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 0.2134 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 1.2031 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6464 -2.3540 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5871 -2.2108 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 3.3032 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1120 -1.1472 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 0.4028 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -3.0060 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5650 4.3641 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 4.0946 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 -2.1100 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 -0.3779 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7298 -3.5476 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5127 -1.1876 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 -0.3310 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 3.2014 -3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 1.7013 4.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 0.2117 4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 0.8791 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 33 1 0 0 0 0
2 23 1 0 0 0 0
2 50 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
6 11 2 0 0 0 0
6 24 1 0 0 0 0
7 19 2 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 23 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 24 2 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 28 2 0 0 0 0
19 20 1 0 0 0 0
21 29 2 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 27 2 0 0 0 0
24 41 1 0 0 0 0
25 30 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 31 1 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 32 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-one
4.2 InChl
InChI=1S/C26H20N4O3/c1-33-21-13-28-18(25-22(21)16-6-4-8-19(31)23(16)30-25)9-10-20(32)26-24-15(11-12-27-26)14-5-2-3-7-17(14)29-24/h2-8,11-13,29-31H,9-10H2,1H3
4.3 InChlKey
OCQIYJKWQMXEDS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)CCC(=O)C4=NC=CC5=C4NC6=CC=CC=C56
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
