3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-0.2274 -1.1496 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3783 3.5897 -0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -1.9107 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7956 1.0441 0.2104 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5671 3.3215 -0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -4.6365 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 0.0488 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 1.2626 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.9176 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 1.1600 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 2.3494 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -0.0912 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 2.5256 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 -2.3505 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 -0.2749 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 1.4383 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -3.2305 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 2.7789 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 2.0307 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8479 0.5786 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 -0.0932 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 0.4131 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 -5.4404 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -0.9292 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 -0.4230 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 -1.0940 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 -2.6951 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 -2.4970 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 -0.6505 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 4.2908 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 -3.1173 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 -2.8706 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 3.4019 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 1.5595 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 2.4367 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6908 2.8144 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4966 -4.7351 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 0.0231 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 0.9281 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -5.1319 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 -6.4903 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 -5.3806 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -1.4470 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0609 -0.5478 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 -2.2924 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 26 1 0 0 0 0
3 45 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 37 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 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-hydroxyphenyl)-1-methyl-3-[2-(methylamino)ethyl]-7H-pyrrolo[3,2-f]indole-4,8-dione
4.2 InChl
InChI=1S/C20H19N3O3/c1-21-8-7-12-10-23(2)18-15(12)19(25)16-14(9-22-17(16)20(18)26)11-3-5-13(24)6-4-11/h3-6,9-10,21-22,24H,7-8H2,1-2H3
4.3 InChlKey
RHMXNNCOLBDVHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC1=CN(C2=C1C(=O)C3=C(C2=O)NC=C3C4=CC=C(C=C4)O)C
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
