3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.4166 -0.2533 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 1.9175 0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 -0.6026 -1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 1.2630 -1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6140 0.4089 1.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 -3.5747 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 2.3717 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 -2.5609 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5720 -1.7057 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 0.5556 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8212 0.2836 -0.8380 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3761 0.2450 -0.3626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7903 -0.3106 1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0587 0.2299 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -0.7999 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 0.0852 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 0.2866 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -1.2036 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8490 -2.0860 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 -2.2911 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 1.0147 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 -0.2742 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 1.2415 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 -1.4306 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 2.1022 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 -0.4756 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4589 1.8969 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9239 0.6108 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3957 3.0557 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -0.6908 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 1.2550 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 0.0432 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0983 -1.3613 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2373 -0.8042 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5902 0.8967 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 2.0862 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 1.2691 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4511 1.3305 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 1.2850 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -2.9229 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 3.1106 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9687 0.4488 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -4.1709 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8306 3.2442 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 3.9614 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2080 2.8691 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -2.3906 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 20 1 0 0 0 0
6 43 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 26 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 42 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1
4.3 InChlKey
AEQMIFRODRFTJF-SLFFLAALSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(CO4)(CO)O)O
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@](CO4)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 欧鼠李 |
Glossy Buckthorn |
Rhamnus frangula [Syn. Frangula alnus] |
| 药鼠李 |
Common Buckthorn |
Rhamnus cathartica |
7. 相关靶点
8. 相关疾病
