3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.5052 1.5846 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 -0.0048 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -0.5072 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4155 2.2224 -1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 0.2090 2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 -2.2689 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -3.6456 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 2.3101 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 -2.7258 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 -1.9690 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 0.2807 -0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7287 1.7929 -0.3934 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0483 -0.2790 0.8700 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2360 2.1357 -0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5935 0.1598 0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9929 3.6423 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 -0.7614 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6047 -1.3284 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 0.0328 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 0.2933 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -1.2831 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 -2.0745 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 -2.3385 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0041 0.8665 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 1.1558 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 -0.4494 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 -1.5723 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0729 -1.4757 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 1.9220 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 -0.7100 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 1.6579 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7454 0.3447 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2530 2.7830 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6430 -0.1895 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1920 2.2926 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -1.3682 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 1.7456 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0524 -0.1080 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 3.8533 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 4.0939 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 4.1366 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4363 3.1940 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 -0.1937 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 1.3173 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9264 -2.8861 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3331 -0.9780 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6422 -1.0532 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3208 -2.5373 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5675 2.9511 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8117 0.1369 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7558 -4.2123 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4004 3.0257 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8938 3.6776 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2233 2.5264 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6585 -2.6290 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 18 2 0 0 0 0
7 23 1 0 0 0 0
7 51 1 0 0 0 0
8 25 2 0 0 0 0
9 27 2 0 0 0 0
10 30 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 50 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5S,6S)-2-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
4.2 InChl
InChI=1S/C23H22O10/c1-8-4-12-16(14(25)5-8)20(29)17-13(19(12)28)6-11(7-15(17)26)33-23-21(30)22(32-10(3)24)18(27)9(2)31-23/h4-7,9,18,21-23,25-27,30H,1-3H3/t9-,18-,21+,22+,23-/m0/s1
4.3 InChlKey
WTLFLLSVDCLRFY-KTLGGQSLSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)OC(=O)C)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
