3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.2552 0.4367 0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -0.2513 -1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 2.5452 -1.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 1.8829 1.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 0.4170 -2.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -0.0219 3.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4919 -4.6943 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5271 1.4466 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8409 -2.2447 0.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 3.2627 -1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6576 1.3932 -0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2887 1.7418 0.8780 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4219 0.9927 -1.3700 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4139 0.6476 1.4945 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5781 -0.0375 -0.6193 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9363 1.0273 2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 -1.1409 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 -0.7905 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6949 -1.7552 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 -2.4527 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2862 0.6007 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 0.9567 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -0.0080 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 -1.3991 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 -3.0705 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0589 -3.4154 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1191 2.2716 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 0.3422 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2915 1.6537 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 2.6164 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6893 2.0260 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 -4.9790 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 0.6039 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 2.7070 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 1.8759 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 -0.2994 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -0.9766 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 1.9384 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7689 1.1704 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 3.2606 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 2.3335 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3684 -0.3698 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 -2.6898 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3918 -0.1493 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -3.8355 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5360 -0.3996 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7695 3.6389 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 1.8401 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0395 1.4468 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7597 3.0836 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 2.9274 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 -6.0384 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 -4.4096 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 -4.8405 -1.4251 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 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 44 1 0 0 0 0
7 26 1 0 0 0 0
7 32 1 0 0 0 0
8 21 2 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-6-methoxy-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/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1
4.3 InChlKey
POMKXWCJRHNLRP-DQMLXFRHSA-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)OC
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)OC
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 |
| 何首乌 |
Tuber Fleeceflower |
Polygonum multiflorum |
7. 相关靶点
8. 相关疾病
