3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
-0.4256 -1.5562 -2.7387 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4054 -3.7795 0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 -0.6986 1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9761 -3.0267 1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 1.2334 -0.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8647 -0.6375 0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 0.1547 2.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3290 0.0585 -2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9066 1.6938 0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 1.0169 3.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 -1.5399 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -0.6599 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 -1.1260 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -1.1368 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2735 -0.3106 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -0.3356 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 -0.7071 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 1.6870 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1571 0.7695 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -1.1517 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 1.2101 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 -2.8915 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7625 -0.2194 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 0.5470 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 0.5222 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 -0.7572 -2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 0.1317 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 -2.4939 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 0.0803 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -3.3674 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 3.0442 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6538 2.0904 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2495 0.9181 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 0.9676 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 3.9179 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 1.3366 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 3.4420 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7891 1.3614 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 5.3639 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5341 1.7582 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 -2.9441 -3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 -3.9660 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 -0.7822 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 -4.4233 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 3.4321 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5515 0.9054 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3251 4.1222 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4974 1.6892 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 -0.9077 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7257 5.9077 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 5.5032 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 5.8101 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 -3.9805 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8819 1.1918 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5424 2.8243 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2547 1.5803 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 -3.3819 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3980 -3.4900 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 -3.0431 -4.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3994 -5.0370 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 -3.4480 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -3.6139 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9258 0.7440 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 0.7263 3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 41 1 0 0 0 0
2 22 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 28 1 0 0 0 0
4 53 1 0 0 0 0
5 19 2 0 0 0 0
6 23 2 0 0 0 0
7 27 2 0 0 0 0
8 29 2 0 0 0 0
9 32 1 0 0 0 0
9 63 1 0 0 0 0
10 34 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 22 2 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 20 2 0 0 0 0
14 23 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 26 2 0 0 0 0
16 29 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 30 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
24 34 1 0 0 0 0
25 29 1 0 0 0 0
25 33 1 0 0 0 0
26 43 1 0 0 0 0
28 30 2 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 36 2 0 0 0 0
33 46 1 0 0 0 0
34 38 2 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
36 40 1 0 0 0 0
37 47 1 0 0 0 0
38 48 1 0 0 0 0
39 50 1 0 0 0 0
39 51 1 0 0 0 0
39 52 1 0 0 0 0
40 54 1 0 0 0 0
40 55 1 0 0 0 0
40 56 1 0 0 0 0
41 57 1 0 0 0 0
41 58 1 0 0 0 0
41 59 1 0 0 0 0
42 60 1 0 0 0 0
42 61 1 0 0 0 0
42 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3
4.3 InChlKey
BJHQTGSKKZLDSE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)C(=CC(=C6)C)O)O)OC)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
