3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
2.3975 -1.3402 -0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 0.2043 1.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -1.5097 2.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -3.1487 -1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 0.5678 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0884 1.2492 -1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1189 1.4172 0.0075 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3307 2.7386 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 2.8107 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5823 1.5070 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 -0.9727 -0.2720 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7258 0.9392 -2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 0.8311 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2259 -1.7684 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4516 1.9977 2.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 2.4202 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 1.3422 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 -1.8914 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 0.7898 -0.7169 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2123 0.2578 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1516 -1.1638 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -1.1279 1.0454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7683 -2.4529 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -2.8802 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7454 1.8986 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 -2.7155 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1672 0.7372 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 0.9899 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 3.0894 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1510 3.4000 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 3.0204 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 3.6514 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 -1.2821 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 1.1035 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 1.5790 -3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 -0.0965 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 -0.0218 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 -1.3196 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 -2.7824 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 1.2178 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 2.8902 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 2.2554 3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 2.1114 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 2.3441 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 3.4758 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 2.1646 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2278 0.2602 2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8678 -0.0288 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 0.9848 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 0.1815 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7648 -0.4945 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 -1.8586 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 -2.5479 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6826 -3.0424 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 -3.8558 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 2.7372 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7698 1.5185 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 2.2871 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -1.8658 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -2.8946 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -3.6055 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -1.5390 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 10 1 0 0 0 0
2 47 1 0 0 0 0
3 22 1 0 0 0 0
3 62 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aR,4E,6R,9E,12S)-8-hydroxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
4.2 InChl
InChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)25)20(22)19(26-16(3)23)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17?,18+,19-,20?,22-/m0/s1
4.3 InChlKey
VUXOPRKKIFEKKX-ZYOLNZLJSA-N
4.4 Canonical SMILES
C[C@@H]\1CC(/C=C(/C[C@@H](C2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)O)OC(=O)C)\C)O
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
