3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
3.6907 1.8892 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 2.4053 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 -2.8695 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 2.0910 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 -2.1007 0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 -0.3303 -0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 0.6582 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -0.7207 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 1.5377 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 0.2594 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0619 -1.1196 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 1.1987 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 -1.6600 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7606 -1.2201 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 1.0358 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 -0.3401 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5886 0.7586 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1510 -1.9991 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 3.0286 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -0.1214 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -1.4974 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 -0.8836 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 -2.2943 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 3.3484 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 3.5883 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 3.3732 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -3.0761 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6894 0.2584 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 -2.1805 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 2.5210 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 2.6193 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 -2.4593 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 30 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 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
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-4-methyl-9,10-dioxoanthracene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H10O6/c1-6-11-8(5-9(13(6)18)16(21)22)14(19)7-3-2-4-10(17)12(7)15(11)20/h2-5,17-18H,1H3,(H,21,22)
4.3 InChlKey
YKISYDZIAJHSTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC(=C1O)C(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)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
