3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.8562 -2.0333 -1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 1.2224 -0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 2.0575 0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 -0.3201 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 -3.5153 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2596 2.8289 -1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7290 1.2304 -0.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 -0.4632 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 1.0193 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -2.1859 2.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 2.0289 1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 0.3727 -1.2160 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6529 0.1166 -0.4807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9323 -0.9035 -2.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2603 0.8856 -0.1977 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6222 -1.2068 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 -2.3586 -0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9591 1.2568 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 1.0411 -0.0483 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3249 1.4295 -0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3780 -0.8319 -2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6092 1.1224 -0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5884 -0.2971 0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2800 -0.5641 1.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0198 2.1158 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 1.4914 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 -2.0109 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 -4.7056 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5765 1.1770 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 1.1772 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 0.0353 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -1.0957 -2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 0.1007 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6173 -1.4484 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 -1.1154 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -2.5455 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9763 1.6937 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 0.9178 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 0.0877 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 -1.6801 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2479 -0.9279 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 1.8585 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -1.0210 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 0.0878 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 2.9790 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -2.7016 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 -2.2620 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 3.3023 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6027 0.5993 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 0.1653 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 -5.5549 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -4.8218 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -4.7055 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 -3.1140 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1452 0.7611 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8389 0.6300 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8245 2.2379 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 20 1 0 0 0 0
6 48 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 23 1 0 0 0 0
8 50 1 0 0 0 0
9 26 1 0 0 0 0
9 29 1 0 0 0 0
10 27 1 0 0 0 0
10 54 1 0 0 0 0
11 26 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
4.2 InChl
InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11?,12+,13+,14-,15+,17-,18-/m0/s1
4.3 InChlKey
IZODPOCIKVLNIL-BSUNYROJSA-N
4.4 Canonical SMILES
CC1C2C(CC(O1)OC)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H](CC(O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=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 |
| 马齿苋 |
all-grass of Purslane |
Herba Portulacae |
| 闹羊花 |
Yellow Azalea Flower |
Flos Rhododendri Mollis |
| 秦艽 |
root of Largeleaf Gentian |
Radix Gentiae macrophyllae |
| 山茱萸 |
Asiatic Cornelian Cherry Fruit |
Fructus Corni |
7. 相关靶点
8. 相关疾病
