3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-5.9441 -0.8516 -1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 1.5990 -1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 -1.2325 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -2.1526 0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8259 0.3628 -0.4362 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6919 -0.1832 0.7658 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7724 1.3847 0.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0239 -0.9442 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 1.1073 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 -0.9205 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 -0.1192 -0.6581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0604 0.7431 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 0.2922 -1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 2.0967 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 0.0029 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -0.7626 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2308 1.7091 0.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3369 2.7379 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -1.0315 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 -2.4019 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 0.8623 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 0.7865 -0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2907 2.4776 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9084 -0.1445 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -2.1697 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2931 -3.2482 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 0.7213 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 2.1833 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 2.0403 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 1.3997 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 -1.2877 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -1.8011 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 0.7919 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6654 -0.5852 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5768 0.8923 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 1.4174 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 2.8788 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 0.7478 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 -0.5863 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 -1.2356 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5901 -0.3828 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7399 -1.5525 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 3.5204 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 3.2581 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9136 -1.4324 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0695 -0.0440 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 -1.6885 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4486 -2.4741 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7742 -2.9500 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 -2.9540 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 0.3829 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 0.2048 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 3.0595 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 1.8261 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 3.1892 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4278 -0.2822 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 -0.5740 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 0.3665 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 1.0056 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 -3.7398 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9814 -3.9939 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7376 -2.8204 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 56 1 0 0 0 0
2 22 1 0 0 0 0
2 59 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 21 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 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
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
4.2 InChl
InChI=1S/C22H36O4/c1-14(23)26-13-19(25)21(4)10-8-16-15(12-21)6-7-17-20(2,3)18(24)9-11-22(16,17)5/h12,16-19,24-25H,6-11,13H2,1-5H3/t16-,17-,18-,19+,21+,22+/m1/s1
4.3 InChlKey
INQYJHPSJRFCLW-MGNVCTHBSA-N
4.4 Canonical SMILES
CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CCC(C3(C)C)O)C)C)O
4.5 lsomeric SMILES
CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C)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
