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
-2.7417 2.0136 -1.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 2.0135 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 3.2560 -2.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 3.2558 2.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8958 0.6213 -0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 0.6212 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 -3.9457 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -3.9458 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 -1.2911 -0.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3078 -1.2911 0.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1675 -0.0768 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -0.0770 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -1.4045 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 -1.4045 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 1.0277 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6646 1.0276 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6525 -0.3030 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -0.3030 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0726 0.9891 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 0.9890 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4878 -0.0285 -1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -0.0286 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -2.6311 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -2.6311 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 2.1620 -2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 2.1620 2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 -0.4183 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -0.4184 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 1.0982 -2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 1.0981 2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7830 -2.7493 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 -2.7493 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 2.1936 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 2.1935 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 -1.6425 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6014 -1.6426 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 1.1301 -3.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3708 1.1299 3.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 -2.1711 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 -2.1713 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 -0.8979 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 -0.9001 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7639 -3.4967 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 -3.4967 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5074 3.0704 -3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 3.0682 3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6788 -1.7366 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6787 -1.7367 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4612 1.7555 -4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0326 1.5291 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 0.1277 -3.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 0.3763 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 0.9394 4.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 2.1046 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 3.9250 -3.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 3.9249 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4152 1.3975 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 1.3978 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -4.6001 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 -4.6002 -0.3456 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
1,3,8-trihydroxy-6-methyl-10-(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
4.3 InChlKey
UUXPVUHOWQPCSC-UHFFFAOYSA-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
-
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
