3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-1.0002 2.4747 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0002 -2.4746 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3251 3.5233 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 -3.5232 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 1.6195 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -1.6193 0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 0.1619 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 -0.1619 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 -1.1292 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 1.1292 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 1.3383 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 -1.3382 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8283 0.3465 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -0.3464 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 2.2357 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7703 -2.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6794 -0.7590 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 0.7590 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 2.0474 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1515 -2.0473 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7356 1.8809 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -1.8815 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 -0.6618 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7596 0.6617 0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 2.9019 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8233 -2.9018 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 2.4155 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 -2.4151 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 1.5063 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5292 1.4511 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 2.9620 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5296 -1.4514 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8264 -1.5074 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9063 -2.9626 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 3.5524 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -3.5523 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dihydroxy-4,8-bis(methylamino)anthracene-9,10-dione
4.2 InChl
InChI=1S/C16H14N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)14-10(20)6-4-8(18-2)12(14)16(13)22/h3-6,17-20H,1-2H3
4.3 InChlKey
OKZNPGWYVNZKKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NC
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
