3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.4553 -1.1361 0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 0.5965 1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 0.4298 -0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 -1.6837 2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 -1.1516 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2498 1.4950 -0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3278 1.1411 -0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8253 1.9970 1.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 2.7827 -2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -1.4052 0.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2466 -0.6608 -0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9277 -2.3693 -1.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4055 -0.4938 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 -1.5168 -2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7337 -0.4112 0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2715 0.6271 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 -3.0596 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -0.2659 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1798 1.1363 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -1.1196 0.9331 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0877 -0.2840 0.9149 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1732 0.5700 -0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8694 1.3393 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5384 1.3353 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 2.1075 -1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 -1.9852 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 -1.3113 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 -3.1540 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1475 0.5145 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 -0.6861 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 -2.1289 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -0.9936 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 0.0920 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 -3.7781 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 -2.3503 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -3.6091 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4141 0.4478 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8964 -1.9562 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 2.0289 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 0.3366 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3943 -0.0739 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6915 2.0599 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 1.4334 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 2.8495 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8016 -2.1960 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0171 -0.5919 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0593 2.0748 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1896 1.6018 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 2.1143 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 21 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 24 2 0 0 0 0
9 25 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 24 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
4.3 InChlKey
DSXFHNSGLYXPNG-PKUPRILXSA-N
4.4 Canonical SMILES
CC1CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 |
| 波斯益母草 |
Persia Motherwort |
Leonurus persicus |
| 梅花 |
Plum Flower |
Flos Mume |
| 肉苁蓉 |
Desertliving Cistanche |
Herba Cistanches |
7. 相关靶点
8. 相关疾病
