3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.4453 1.5084 -0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -1.0124 -1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 0.8669 0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 3.7812 -1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 0.6171 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 -0.3501 -1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 -0.6249 0.2321 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6008 0.5716 -0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8206 -1.6044 1.2465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9983 1.3468 0.9713 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0160 -1.5069 -0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3748 0.8357 1.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3054 -1.6471 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 -0.5639 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5074 -2.8974 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -2.8394 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 2.7288 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -1.6233 -2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 2.7868 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 -2.5859 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 3.8000 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 0.4854 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 -0.1210 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 -0.2411 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5359 -0.5406 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 -1.1705 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -0.1913 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8201 0.2571 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 -1.3295 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 1.3390 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 1.5307 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 -0.4952 3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -0.9021 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4713 -3.7766 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 -3.6691 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 -0.6680 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -1.9616 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 -2.3334 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 -0.1082 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -3.3849 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -2.5745 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 3.7617 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 4.7463 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 0.7518 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5779 -0.8261 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 -0.7302 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -0.4200 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -1.2985 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7611 -2.1535 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1871 -0.7989 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 19 2 0 0 0 0
5 22 2 0 0 0 0
6 26 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O6/c1-10(6-8-21)18(22)25-14-9-11(2)13-5-7-20(4,24)16(13)17-15(14)12(3)19(23)26-17/h5-7,13-17,21,24H,2-3,8-9H2,1,4H3/b10-6+/t13-,14+,15+,16-,17-,20+/m0/s1
4.3 InChlKey
HCGYMFPNEDDKQY-LSOVPSQHSA-N
4.4 Canonical SMILES
CC(=CCO)C(=O)OC1CC(=C)C2C=CC(C2C3C1C(=C)C(=O)O3)(C)O
4.5 lsomeric SMILES
C/C(=C\CO)/C(=O)O[C@@H]1CC(=C)[C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)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
7. 相关靶点
8. 相关疾病
