3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-3.1811 3.0622 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 0.5359 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8457 -3.0996 -1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 -0.1817 -1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -2.8997 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 1.3301 0.2658 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5729 1.2661 0.7398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6010 -0.0252 0.3124 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6280 -1.2500 0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2162 -1.1841 -0.2789 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3600 0.0862 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2115 1.9998 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 2.5520 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2208 3.1258 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4714 -2.3675 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 0.0901 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5065 -2.4719 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.4496 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 0.6918 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 1.1895 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4344 2.0256 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 1.2937 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 -0.2647 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 -1.4558 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3089 -1.0621 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3250 0.0726 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5936 0.2510 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5772 1.2996 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 2.3944 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 3.3445 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 4.0270 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 -3.3345 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 -2.2159 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 -2.4587 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -1.6288 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 -3.3761 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 -3.9422 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -0.2735 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1794 1.4156 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1200 1.3202 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7346 2.1456 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 0.4845 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4S,5S,6R,7aS)-4-ethoxycarbonyl-6-ethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
4.2 InChl
InChI=1S/C15H22O5/c1-3-8-7-10-9(5-6-11(10)16)13(12(8)14(17)18)15(19)20-4-2/h8-10,12-13H,3-7H2,1-2H3,(H,17,18)/t8-,9+,10+,12+,13+/m1/s1
4.3 InChlKey
JXRHNMLWDGTBKL-TZIOMAPQSA-N
4.4 Canonical SMILES
CCC1CC2C(CCC2=O)C(C1C(=O)O)C(=O)OCC
4.5 lsomeric SMILES
CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@@H]([C@H]1C(=O)O)C(=O)OCC
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
