3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.1791 0.3374 0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 -2.3306 -1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 2.1063 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3189 0.4883 1.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3574 2.5299 0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8649 -0.7609 0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3861 1.4038 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 -1.3935 -0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2901 -0.0873 -1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2468 -1.9351 -0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1968 -0.5287 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 -1.8275 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 -1.0725 0.9608 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6042 -1.2276 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 0.6076 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 0.8870 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 -0.8522 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 -1.5211 2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5877 1.1390 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -1.1534 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 0.5257 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -0.0920 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3536 1.3187 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -0.1901 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 0.8205 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 2.2670 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5529 0.5413 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -2.9915 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 0.2233 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 -0.7207 -3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 -2.6733 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 -1.8581 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2266 -0.4770 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 -2.1834 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 -0.0614 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 1.4575 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5945 -0.9695 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 -1.5836 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 -3.1686 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7639 -1.3750 2.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5183 -2.5786 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -0.9320 3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 2.1384 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -2.1407 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 0.8942 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 -1.2040 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0698 0.9744 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 2.8852 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 2.4714 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 2.6063 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8279 -0.9252 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 23 2 0 0 0 0
6 27 1 0 0 0 0
6 51 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7S,8R,9R)-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid
4.2 InChl
InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1
4.3 InChlKey
QPFFEVMIQIJTGZ-XYWPTNBISA-N
4.4 Canonical SMILES
CC(=CC=CC1(C2CCC3(C2(CCC(=CC3)C(=O)O)O)C(=O)O1)C)C(=O)O
4.5 lsomeric SMILES
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)O)C(=O)O1)C)/C(=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
7. 相关靶点
8. 相关疾病
