3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
-2.7560 2.0013 -1.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 2.0314 1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 3.2445 -2.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8906 0.6457 0.8777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9044 0.6024 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 3.2742 2.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 -3.9578 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 1.1330 3.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 -1.2923 -0.6947 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3089 -1.2843 0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1605 -0.0795 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -1.3925 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8164 -1.4109 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1691 -0.0679 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 1.0211 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 -0.2872 0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 -0.3134 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 1.0408 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 0.9791 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 1.0047 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -0.0282 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 -2.6187 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 -2.6381 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4885 -0.0220 1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 2.1544 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0381 -0.3982 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0446 -0.4332 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1774 2.1768 2.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 1.0975 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 -2.7325 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 -2.7609 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 1.1065 2.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 2.1890 -2.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 -1.6220 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -1.6580 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 2.2061 2.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 1.1325 -3.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 -4.0432 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 -2.1735 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 -2.1630 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 -0.8951 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -3.4883 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 -3.5007 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 -0.8952 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 3.0649 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 -1.7167 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6775 -1.7555 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 3.0844 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 1.7523 -4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 1.5397 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 0.1299 -3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3094 -3.9035 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 -4.6173 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7071 -4.6320 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 3.9136 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8054 0.3565 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 1.3775 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 3.1172 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 -4.6092 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 0.2965 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 25 1 0 0 0 0
3 55 1 0 0 0 0
4 26 1 0 0 0 0
4 56 1 0 0 0 0
5 27 1 0 0 0 0
5 57 1 0 0 0 0
6 28 1 0 0 0 0
6 58 1 0 0 0 0
7 31 1 0 0 0 0
7 59 1 0 0 0 0
8 32 1 0 0 0 0
8 60 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
21 29 2 0 0 0 0
21 41 1 0 0 0 0
22 30 2 0 0 0 0
22 42 1 0 0 0 0
23 31 2 0 0 0 0
23 43 1 0 0 0 0
24 32 2 0 0 0 0
24 44 1 0 0 0 0
25 33 2 0 0 0 0
26 34 2 0 0 0 0
27 35 2 0 0 0 0
28 36 2 0 0 0 0
29 33 1 0 0 0 0
29 37 1 0 0 0 0
30 34 1 0 0 0 0
30 38 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 45 1 0 0 0 0
34 46 1 0 0 0 0
35 47 1 0 0 0 0
36 48 1 0 0 0 0
37 49 1 0 0 0 0
37 50 1 0 0 0 0
37 51 1 0 0 0 0
38 52 1 0 0 0 0
38 53 1 0 0 0 0
38 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10R)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one
4.2 InChl
InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3/t23-,24+
4.3 InChlKey
UUXPVUHOWQPCSC-PSWAGMNNSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O
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
