3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
1.7591 2.2209 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 2.3294 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 -2.9983 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 2.6146 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 0.9685 -1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3377 0.2627 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 -1.1294 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 0.4609 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -0.9313 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 0.8644 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 1.1088 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -1.3164 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 0.0728 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 -1.7773 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 -1.9199 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 1.2514 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -1.5330 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 -2.1873 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 0.6986 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 0.6477 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7221 -0.7415 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 1.0336 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 -3.0045 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 -2.6140 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -1.9820 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 -2.0249 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -3.2510 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 1.2546 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7024 -1.2091 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 2.6733 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7203 0.4975 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1530 0.7313 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9357 2.1125 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 2.9378 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 30 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
5 19 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 13 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
15 23 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetyl-1,8-dihydroxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C17H12O5/c1-7-6-10-14(16(21)12(7)8(2)18)17(22)13-9(15(10)20)4-3-5-11(13)19/h3-6,19,21H,1-2H3
4.3 InChlKey
UJAUUBWKJZBYOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C3=C(C2=O)C=CC=C3O
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
