3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-2.2596 -2.8611 -0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 -0.6867 0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0796 0.9874 1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1276 -0.8196 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 0.7363 -2.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5477 0.6904 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2756 3.4163 0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 -1.6162 2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 1.7898 1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 -1.2278 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1063 1.4604 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 -3.6303 0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 3.1095 -1.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2874 -0.8403 0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5322 0.0697 -0.0555 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3860 -1.7678 -1.1494 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5592 0.3556 -1.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1029 -0.9420 -2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 0.0119 0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4167 1.3006 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0918 -2.3832 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 1.6488 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 -0.0459 0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5722 2.1701 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4784 -1.0070 0.8609 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8200 -0.2741 0.8629 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9587 0.6295 -0.3625 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7917 -3.7109 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 1.5080 -0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7812 2.3338 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8004 -4.7938 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3142 4.3885 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -1.3981 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8647 1.1645 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 -1.4858 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 -0.6848 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 0.5501 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -3.1583 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -1.6230 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 -2.8465 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 -0.8796 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 2.4952 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 0.8422 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 0.6414 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 -1.8159 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 0.2992 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 0.0152 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 2.2013 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 1.6845 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 3.0061 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7386 -4.3558 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 -5.4757 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 -5.3606 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2643 -0.9144 2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7828 -1.7658 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9688 2.0195 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 5.3407 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 4.5170 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 4.0882 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 3.6227 -2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 28 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 43 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 24 1 0 0 0 0
7 32 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 24 2 0 0 0 0
10 26 1 0 0 0 0
10 55 1 0 0 0 0
11 27 1 0 0 0 0
11 56 1 0 0 0 0
12 28 2 0 0 0 0
13 30 1 0 0 0 0
13 60 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C19H28O13/c1-7(21)32-18(2)4-10(22)19(27)8(15(26)28-3)6-29-17(14(18)19)31-16-13(25)12(24)11(23)9(5-20)30-16/h6,9-14,16-17,20,22-25,27H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,16+,17+,18+,19-/m1/s1
4.3 InChlKey
HTOSOQRDFDYOGW-OKJPHAGLSA-N
4.4 Canonical SMILES
CC(=O)OC1(CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O)C
4.5 lsomeric SMILES
CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C
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
7. 相关靶点
8. 相关疾病
