3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.2988 -1.1303 -0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 0.9227 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 0.8038 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 -1.4695 1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1650 0.3988 -2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 3.7267 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -2.2657 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 2.5923 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8487 1.6149 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 0.3989 0.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5400 -1.1216 0.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6645 0.8612 -0.9362 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0853 -1.5964 0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2568 0.2949 -0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9797 -3.1189 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 1.0540 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 0.0541 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 -0.0800 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 1.3235 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 2.3207 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 2.4588 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 -0.9961 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 0.2733 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -1.1522 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 1.4795 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 -2.1315 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 0.4075 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -1.9933 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0225 -0.7265 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3086 -3.2034 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 0.8804 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 -1.5903 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6544 1.9566 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 -1.2314 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 0.5006 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -3.4260 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 -3.5464 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 -3.5569 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4809 0.4737 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3814 -2.4351 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5900 0.7589 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 -1.0676 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 3.1952 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 -3.1257 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1038 -0.6171 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 4.3634 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2499 -2.9733 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8137 -3.9892 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5379 -3.5940 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 2.3371 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 11 1 0 0 0 0
4 40 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
6 21 1 0 0 0 0
6 46 1 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 27 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 45 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1
4.3 InChlKey
DTTVUKLWJFJOHO-FUCRAMRQSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
4.5 lsomeric 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)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 |
| 枳椇根 |
Japanese Raisin Tree Root |
Hovenia dulcis |
7. 相关靶点
8. 相关疾病
