3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-1.2274 1.5738 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 0.7615 -0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 0.7252 -0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 4.8268 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3647 5.5181 0.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6011 -1.7608 1.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 0.8592 0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 -3.2678 0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3318 -1.6087 0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 3.4619 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8350 2.4477 -0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -0.9636 2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -5.0633 -2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 2.4913 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5960 3.9138 0.1678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9987 4.2929 -0.3074 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5887 -1.2858 0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9478 -1.8828 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6141 0.2409 0.3447 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0792 -1.1877 -0.1205 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0159 3.2094 0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9618 0.3333 0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1071 2.0477 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 1.8223 -0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0107 1.0514 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -0.4533 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9859 -1.3653 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 -0.8769 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -2.7008 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 -2.2125 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 -3.1244 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 -4.5170 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 -1.9579 3.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -5.3484 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 2.4163 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 4.0028 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 4.4952 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 -1.6168 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -1.8384 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 0.5601 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 -1.4880 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 3.2371 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0876 0.6546 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 2.0593 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 2.7146 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 1.7551 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 0.8157 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 0.7881 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 4.7455 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3853 5.3659 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 -1.4755 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8017 -3.3417 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3685 -1.3347 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 3.4416 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5093 2.8845 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -0.1872 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 -3.4461 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 -2.5242 -2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6469 -2.7374 3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8632 -2.3677 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 -1.4619 4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 -6.1168 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 -4.7269 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 -5.8252 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 49 1 0 0 0 0
5 16 1 0 0 0 0
5 50 1 0 0 0 0
6 17 1 0 0 0 0
6 51 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 18 1 0 0 0 0
8 52 1 0 0 0 0
9 20 1 0 0 0 0
9 53 1 0 0 0 0
10 21 1 0 0 0 0
10 54 1 0 0 0 0
11 25 1 0 0 0 0
11 55 1 0 0 0 0
12 27 1 0 0 0 0
12 33 1 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
4.2 InChl
InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
4.3 InChlKey
QDJKYPXSGCCOCT-LWZURRPWSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC
4.5 lsomeric SMILES
CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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 |
| 川射干 |
Iridis Tectori Rhizoma |
- |
| 刺芒柄花 |
Restharrow |
Ononis spinosa |
| 德国鸢尾 |
German Iris |
Iris germanica |
| 牡荆叶 |
Hempleaf Negundo Chastetree Leaf |
Folium Viticis Negundo |
| 牛黄 |
Cow-bezoar |
Calculus Bovis |
| 射干 |
Blackberrylily Rhizome |
Rhizoma Belamcandae |
| 鸢尾 |
Roof Iris |
Iris tectorum |
7. 相关靶点
8. 相关疾病
