3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
2.5407 -0.4483 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 1.2307 0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 -1.9199 0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7848 0.5265 1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1463 -1.0895 -0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 2.4699 1.3905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6236 -2.2165 -2.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 -4.1566 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 1.5665 -1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 0.6055 0.6391 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8815 -0.7823 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5514 1.0827 1.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8014 -0.8356 -1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0760 -1.0055 0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5369 0.9002 -0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5650 -0.6721 0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1997 -0.3462 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 1.1941 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 -2.4946 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 -2.2415 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 1.8519 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 0.0084 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 -2.9957 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 1.3161 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 1.5381 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2205 2.3590 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0433 3.3200 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 2.7363 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -3.3297 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 1.8283 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 1.3263 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 -1.5352 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 0.5548 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 -0.1584 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6949 -0.7204 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 1.5789 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 -0.1042 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 -0.7032 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5193 -0.6942 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4306 1.5285 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 1.5398 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -2.9460 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5685 -2.5952 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 -0.6501 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1430 2.9520 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 1.9047 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 -0.0947 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3238 -0.4350 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 3.8940 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 4.0658 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 3.1469 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8995 2.9574 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0369 -2.9506 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 -4.4053 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9130 2.3092 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0831 1.0276 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 2.5602 -2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 -3.1216 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 47 1 0 0 0 0
5 11 1 0 0 0 0
5 48 1 0 0 0 0
6 12 1 0 0 0 0
6 52 1 0 0 0 0
7 20 1 0 0 0 0
7 58 1 0 0 0 0
8 23 2 0 0 0 0
9 25 2 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 15 1 0 0 0 0
12 33 1 0 0 0 0
13 20 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 29 2 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 28 2 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aS,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
4.2 InChl
InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+/t13-,14+,15+,16+,17-,18+,21-/m0/s1
4.3 InChlKey
SIOXYUXOHTZOOM-BETKIOCASA-N
4.4 Canonical SMILES
CC1=CC2C(CCC(=CCC1)C(=O)OC3C(C(C(C(O3)CO)O)O)O)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C/[C@@H]2[C@@H](CC/C(=C\CC1)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)C(=O)O2
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 |
| 倒卵叶蒲公英根 |
Obovaleaf Dandelion Root |
Taraxacum obovatum |
| 蒲公英 |
Mongolian Dandelion |
Taraxacum mongolicum |
| 台湾蒲公英 |
Taiwan Dandelion |
Taraxacum formosanum |
7. 相关靶点
8. 相关疾病
