3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 0 0 0 0 0 0999 V2000
-1.5449 -1.2451 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 -1.2446 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9455 1.1746 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9451 1.1750 -1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 0.6987 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 0.6467 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 0.6470 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 1.2680 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 1.2647 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 1.2706 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 1.2708 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 -1.3111 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8565 -1.3102 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 -0.6670 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -0.6664 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 -0.6870 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -0.6862 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 0.6267 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 0.6271 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 2.5086 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 2.5082 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 2.5155 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 2.5153 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 3.1310 1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 3.1305 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -2.5560 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9461 -2.5547 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2557 -1.3078 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 -1.3068 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1867 -3.1711 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 -3.1696 1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3398 -2.5485 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3413 -2.5471 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -0.3158 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 3.0055 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 3.0060 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 3.0207 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 3.0203 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 4.0930 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 4.0923 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 -3.0641 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -3.0628 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -0.8431 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1701 -0.8422 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 -4.1369 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 -4.1352 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3058 -3.0296 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3074 -3.0280 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 20 2 0 0 0 0
9 21 2 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 26 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 27 2 0 0 0 0
16 18 1 0 0 0 0
16 28 2 0 0 0 0
17 19 1 0 0 0 0
17 29 2 0 0 0 0
20 24 1 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 30 1 0 0 0 0
26 41 1 0 0 0 0
27 31 1 0 0 0 0
27 42 1 0 0 0 0
28 32 1 0 0 0 0
28 43 1 0 0 0 0
29 33 1 0 0 0 0
29 44 1 0 0 0 0
30 32 2 0 0 0 0
30 45 1 0 0 0 0
31 33 2 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
33 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
4.2 InChl
InChI=1S/C28H15NO4/c30-25-15-7-1-3-9-17(15)27(32)23-19(25)11-5-13-21(23)29-22-14-6-12-20-24(22)28(33)18-10-4-2-8-16(18)26(20)31/h1-14,29H
4.3 InChlKey
WITKIIIPSSFHST-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC=CC5=C4C(=O)C6=CC=CC=C6C5=O
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
