3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-5.1964 -0.3257 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4994 -0.2044 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 -0.3685 0.1656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0230 0.9541 -0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4208 0.9495 0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2848 -0.2453 -0.0665 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1771 -0.4219 -0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9199 0.8519 0.1198 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1477 -1.6232 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5863 -1.5335 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 2.1891 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 0.0885 0.6867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3342 2.1513 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 2.1487 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9315 -1.6642 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 1.6188 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4127 0.8680 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5267 -0.2930 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1697 -0.5038 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 -1.6698 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1331 -0.3829 0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8046 -0.6433 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 -1.9403 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 -0.3507 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 1.0019 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 0.8716 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 0.8317 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 -1.8000 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 -2.5116 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 -1.5770 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 -2.4165 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 3.1005 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 2.2659 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 -0.1274 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 2.9996 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 2.4928 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 3.0126 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 2.2604 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 -1.7091 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4953 -2.5882 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4553 1.9301 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0699 2.0517 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 1.7540 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 0.9608 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 0.5807 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 -1.1806 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5974 -0.3452 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 0.3018 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 -1.4500 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 -0.4501 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 -1.8256 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8884 -2.5283 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1649 -0.3818 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 -1.7712 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 -2.6761 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0783 -2.3299 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6817 -1.1116 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 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 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
4.3 InChlKey
AURFZBICLPNKBZ-SYBPFIFISA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
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
