3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-0.1017 -3.4453 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0578 2.4889 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -2.6487 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 3.2848 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4262 0.7196 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 1.9088 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -2.0565 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 0.2334 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -1.1072 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 -0.3944 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 0.9463 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9889 0.5640 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 1.3091 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 -1.4701 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9517 -0.4457 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 -2.1173 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 -1.7834 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 -0.7251 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 1.9563 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 -0.1436 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5301 0.2846 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 1.6224 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 0.0008 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 0.0003 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 0.2911 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4133 0.2908 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0951 0.4363 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 -2.5698 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5908 0.0451 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9061 2.3934 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 2.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 2.6702 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 -0.1088 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -0.1097 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4016 -2.8362 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0390 -2.2357 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -3.9724 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9321 0.4022 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9395 0.4027 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 3.8101 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7341 0.7853 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 37 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 27 1 0 0 0 0
5 41 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 18 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 15 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
24 26 2 0 0 0 0
24 34 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-diamino-4,8-dihydroxy-2-(4-hydroxyphenyl)anthracene-9,10-dione
4.2 InChl
InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2
4.3 InChlKey
OXLITIGRBOEDEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=C3C(=C2N)C(=O)C4=C(C=CC(=C4C3=O)N)O)O)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
