3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-1.5923 -2.4793 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 0.1955 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 3.7881 0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 -4.5617 0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0482 1.3885 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2787 1.3566 -0.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9556 0.0117 0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1698 -1.1801 -0.2159 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2328 1.3603 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 -1.1292 0.2653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9980 0.1119 -0.2313 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0102 2.5142 0.6173 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4663 0.0357 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 1.5616 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 2.5542 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 -2.5045 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 1.2024 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 -3.3471 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2159 -1.2585 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7943 -3.0104 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 0.8656 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5336 0.8699 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 -0.2634 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 1.9180 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -0.0557 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 -1.1790 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 1.4378 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 2.2618 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 -1.1269 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 0.0796 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 2.3860 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8551 0.7869 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 2.5204 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 1.5580 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 3.1366 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 3.0980 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 1.1995 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 -1.7981 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 -1.1035 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0497 -1.8884 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 4.4588 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6611 -2.3808 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8828 -4.0596 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 -0.2847 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 -1.2182 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 -0.1830 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3073 1.9824 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 2.7399 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 18 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4R,5aS,6S,9aR,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C19H24O5/c1-9(2)17(21)23-12-8-19(5)13(20)7-6-10(3)15(19)16-14(12)11(4)18(22)24-16/h6,12-16,20H,1,4,7-8H2,2-3,5H3/t12-,13+,14+,15+,16-,19-/m1/s1
4.3 InChlKey
HMSQLCOJKRNFGH-ZVPPKLDTSA-N
4.4 Canonical SMILES
CC1=CCC(C2(C1C3C(C(C2)OC(=O)C(=C)C)C(=C)C(=O)O3)C)O
4.5 lsomeric SMILES
CC1=CC[C@@H]([C@@]2([C@@H]1[C@H]3[C@H]([C@@H](C2)OC(=O)C(=C)C)C(=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
