3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.9384 2.1021 0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 0.3646 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 2.4231 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -2.8488 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5682 -2.3572 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 0.2713 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -1.1051 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1566 0.6754 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 -0.7010 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 1.2119 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 -1.6416 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6655 0.7668 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2182 -1.9860 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7445 -0.1145 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -1.4878 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 1.5563 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6895 -1.1966 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 1.0581 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7686 -0.3154 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 2.8065 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 0.5178 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 -3.0595 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 2.6316 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -2.2630 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3875 1.7420 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 -0.7006 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 -3.2659 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 3.8784 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 2.5523 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 2.5824 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 1.2271 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7311 -0.4473 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6595 0.9100 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-1,2-dimethoxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-20-15-11(17)7-10-12(16(15)21-2)14(19)9-6-4-3-5-8(9)13(10)18/h3-7,17H,1-2H3
4.3 InChlKey
HVGBWHWYZSXFQX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1OC)C(=O)C3=CC=CC=C3C2=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
