3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-1.3682 -0.7287 -1.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 2.6854 -2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 -1.6156 1.7700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0024 1.7147 -1.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 -1.5610 -1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 1.6382 2.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0827 -2.5067 -2.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0506 -0.8160 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 0.9129 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 0.9212 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 0.0655 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 0.0610 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7028 0.9009 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 0.9375 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 1.7464 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 0.0722 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 0.0536 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0138 -0.8419 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 0.0344 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 1.7429 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5810 -0.8607 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 1.7955 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 0.9559 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 1.8063 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 -0.8278 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -0.8242 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 0.0112 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 0.9043 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 -1.7102 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5474 2.6605 2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8476 0.0428 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4745 -1.6657 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2553 -1.6988 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4201 0.0053 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7279 -0.8243 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 -2.6835 2.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8291 -1.6684 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3008 -0.8347 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -0.6250 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 2.3957 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 2.4745 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 2.0913 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 3.3821 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 3.2402 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2300 0.7199 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9579 -2.3666 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8128 0.6458 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0765 -2.1639 3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3436 -3.2649 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7757 -3.4126 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0468 -1.3244 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5241 -2.3188 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3558 -0.8387 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 2.6148 -2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 -2.4352 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -0.1511 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 51 1 0 0 0 0
2 24 1 0 0 0 0
2 54 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 25 2 0 0 0 0
6 28 2 0 0 0 0
7 32 1 0 0 0 0
7 55 1 0 0 0 0
8 35 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
27 34 1 0 0 0 0
29 33 2 0 0 0 0
29 36 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
31 35 2 0 0 0 0
31 45 1 0 0 0 0
32 37 2 0 0 0 0
33 35 1 0 0 0 0
33 46 1 0 0 0 0
34 38 2 0 0 0 0
34 47 1 0 0 0 0
36 48 1 0 0 0 0
36 49 1 0 0 0 0
36 50 1 0 0 0 0
37 38 1 0 0 0 0
37 52 1 0 0 0 0
38 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4,6-dihydroxy-8-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C30H18O8/c1-11-6-14(31)10-18-22(11)27(35)17-8-13(9-20(33)24(17)28(18)36)21-12(2)7-16-25(29(21)37)30(38)23-15(26(16)34)4-3-5-19(23)32/h3-10,31-33,37H,1-2H3
4.3 InChlKey
ZRRZSYXEHVZHQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(=CC(=C3)C4=C(C5=C(C=C4C)C(=O)C6=C(C5=O)C(=CC=C6)O)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
