3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
3.7206 0.2895 -0.6641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 -2.2642 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7104 1.7102 1.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 -0.0299 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -2.2441 -0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 -4.3407 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4729 2.2559 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9111 3.9276 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 4.7882 -0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -4.3206 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 -0.2185 3.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8846 -6.5187 0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 1.4285 -2.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 0.4423 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3309 2.4136 -2.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -0.9844 -0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8058 -2.0762 -1.1325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1189 -3.4158 -0.8668 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5062 0.9431 0.3268 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7368 -0.9710 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5974 -3.2512 -0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5562 1.8253 -0.3459 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9048 3.0388 -1.0114 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0025 3.7840 -0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0184 2.8064 0.6303 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8942 -4.5506 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 3.4753 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 0.1344 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 -0.1251 2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 0.5675 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 0.7420 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 0.0476 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7882 0.4822 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 -5.3965 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 -0.5887 3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 1.2009 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 0.6626 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 1.3816 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 1.1219 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -5.0073 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 1.8166 -2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4276 1.2970 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5821 1.9898 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1918 1.7307 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -1.1915 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -1.7819 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -3.8286 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0511 0.2102 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -0.6566 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 -2.9362 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 1.2640 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 2.7219 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 4.2925 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 2.4192 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 -4.8653 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1312 -5.3425 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8434 3.8614 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 2.7498 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 4.3000 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 -2.4783 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 -3.9897 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 1.4652 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4734 3.4273 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 4.3453 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 0.7900 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 0.2197 4.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 -1.4513 3.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -0.9092 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0107 -4.6893 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3476 -5.8694 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 -4.2054 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5260 -0.0698 3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 2.0222 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9285 1.1022 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2637 1.8648 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7491 2.5448 -3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 60 1 0 0 0 0
6 18 1 0 0 0 0
6 61 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 24 1 0 0 0 0
9 64 1 0 0 0 0
10 26 1 0 0 0 0
10 34 1 0 0 0 0
11 32 1 0 0 0 0
11 72 1 0 0 0 0
12 34 2 0 0 0 0
13 36 2 0 0 0 0
14 37 2 0 0 0 0
15 43 1 0 0 0 0
15 76 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
30 31 2 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 36 1 0 0 0 0
32 33 2 0 0 0 0
33 37 1 0 0 0 0
34 40 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
38 39 2 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 44 1 0 0 0 0
44 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)32)22(35)13-5-4-12(31)6-14(13)21(15)34)42-29-27(25(38)23(36)17(43-29)8-40-11(3)30)44-28-26(39)24(37)20(33)10(2)41-28/h4-7,10,17,20,23-29,31-33,36-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1
4.3 InChlKey
MYMGMMVFIFXMSB-TUABHHCTSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)COC(=O)C)O)O)O)O)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
