3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
3.5789 1.2611 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3062 1.4020 1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 1.5623 0.1138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0768 0.2731 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 2.0780 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 0.0534 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9775 1.3742 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5462 1.1455 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 -0.5937 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 2.6063 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -0.9877 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1468 -2.0477 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 1.1433 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -0.3698 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 -1.8232 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -2.1716 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 0.6561 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 -0.6070 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 -1.9007 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -1.9514 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -2.5219 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 1.4195 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 2.0033 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 3.1044 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 2.2817 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 0.5560 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 -0.1236 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -0.6204 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 3.5250 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 2.8786 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1615 2.2437 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9664 -1.6647 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.5937 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -2.5712 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 0.2126 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 -1.1591 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 0.2833 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 -1.2400 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -2.2675 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 -2.6455 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 -0.6612 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -0.5711 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 -2.7675 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 -2.0031 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 -1.7113 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 -1.7293 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -2.6697 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 -3.4531 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4787 1.1477 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5488 2.3313 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
4.2 InChl
InChI=1S/C20H28O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,13H,4,6,8-12H2,1-3,5H3/b14-7+/t20-/m1/s1
4.3 InChlKey
MVHNKCBUOUIONY-CDXDBMBRSA-N
4.4 Canonical SMILES
C/C/1=C\CCC(=C)C(=O)C[C@@]2(CC(=O)C(=C2CC1)C(C)C)C
4.5 lsomeric SMILES
-
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
