3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
5.4834 0.2154 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 2.5674 0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9891 -1.4394 -0.9086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 -1.9395 1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 1.6303 -1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 -1.4895 1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 6.3534 -0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 6.0185 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 4.2066 -2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2036 -4.0222 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 2.0053 3.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 0.7962 -0.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 -4.0539 0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3628 0.1199 -0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 -1.9899 0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7514 -1.1874 0.2692 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2015 5.2156 -0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4729 4.9588 1.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6014 4.0111 -1.3093 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8766 -1.1562 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1082 3.6106 1.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2829 0.2385 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 2.7112 -0.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9103 -3.4479 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 3.2655 2.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 -1.1709 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 0.3728 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 -0.6189 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 0.0939 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6092 -1.8863 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 -2.1621 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 -0.3146 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -2.9418 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 -1.3699 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 -2.6372 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 -1.0941 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -3.6288 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 -3.3496 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7280 -2.0850 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 -4.4063 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 5.4780 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 4.9885 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6928 3.9495 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 -1.2312 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6623 -1.3972 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 3.6083 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 0.9793 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 0.5783 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 2.7221 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 -3.5560 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3403 -4.0091 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 3.1863 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 4.0115 3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5290 -2.4062 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 -0.6781 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 0.8401 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 6.1484 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 5.9746 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 4.2354 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 -3.1440 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -4.9531 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 1.8036 4.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5380 -4.6190 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7922 -1.8651 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8727 -5.4002 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2037 -4.2565 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3206 -4.3913 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6662 0.7388 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 16 1 0 0 0 0
6 55 1 0 0 0 0
7 17 1 0 0 0 0
7 57 1 0 0 0 0
8 18 1 0 0 0 0
8 58 1 0 0 0 0
9 19 1 0 0 0 0
9 59 1 0 0 0 0
10 24 1 0 0 0 0
10 61 1 0 0 0 0
11 25 1 0 0 0 0
11 62 1 0 0 0 0
12 32 2 0 0 0 0
13 33 2 0 0 0 0
14 36 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 39 2 0 0 0 0
37 38 2 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-3-yl]oxy-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C26H28O14/c1-10-2-12-17(14(29)3-10)21(32)18-13(19(12)30)4-11(40-26(36)9-37-8-25(26,35)7-28)5-15(18)38-24-23(34)22(33)20(31)16(6-27)39-24/h2-5,16,20,22-24,27-29,31,33-36H,6-9H2,1H3/t16-,20-,22+,23-,24-,25-,26-/m1/s1
4.3 InChlKey
SOAOUDVXSAIAHD-XXLFKDOXSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC5(COCC5(CO)O)O
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@]5(COC[C@@]5(CO)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
