3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
4.4987 1.0121 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 -1.2603 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 -2.2428 1.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 0.7500 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2989 -0.4467 0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1796 -1.6140 0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2337 -0.9253 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 0.3494 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 2.1041 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -0.9132 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7900 0.8868 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -2.4755 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 0.0734 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 2.6720 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 -3.6960 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 0.2370 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6474 2.9385 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 -2.1712 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 1.3025 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 3.4642 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 2.5315 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 -0.5928 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9478 2.7811 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 -2.0625 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4443 -2.7024 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 -0.1630 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -2.2587 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1539 -1.4952 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -0.6548 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5683 2.8577 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 1.9955 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 -1.8442 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 -1.1542 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 1.6059 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 -0.0454 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 1.2484 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 0.7208 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 2.8765 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -4.2568 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 -3.4551 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6810 -4.3781 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 -2.8195 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 -1.3223 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 1.6461 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 0.8520 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 4.4133 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 3.7188 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 2.2287 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 3.1207 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 0.0590 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 -1.3290 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 3.6667 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0550 2.6727 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 1.9084 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1478 -1.9307 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 -3.3269 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 -3.3348 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
4.2 InChl
InChI=1S/C22H32O3/c1-15(2)19-13-21(24)22(5)12-11-16(3)7-6-8-18(9-10-20(19)22)14-25-17(4)23/h9,11,19-20H,1,6-8,10,12-14H2,2-5H3/b16-11+,18-9-/t19-,20+,22-/m1/s1
4.3 InChlKey
RCULWIZJLHJEOJ-RWMGPKRWSA-N
4.4 Canonical SMILES
C/C/1=C\C[C@@]2([C@@H](C/C=C(/CCC1)\COC(=O)C)[C@H](CC2=O)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
