3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-5.2005 0.1006 -1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 0.1214 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 0.3433 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4551 -0.7814 0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6339 0.1371 0.6187 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7346 0.4983 0.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0174 -0.8361 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 1.6809 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 0.4677 -0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3888 -1.9911 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 1.7093 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 -1.3974 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 -0.8968 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3406 0.1741 -1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 0.8438 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5842 -1.9666 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -2.0760 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 0.6610 -1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 1.5833 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3198 -0.9770 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9962 0.9454 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3466 1.4649 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 0.1912 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -0.5529 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 0.4982 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 0.6351 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 1.8496 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 2.5166 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 -2.7314 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -2.4979 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 1.7728 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3322 2.6429 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4413 -1.8148 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 -1.6916 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 -0.9888 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 -0.7309 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 0.1002 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8439 1.0306 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5313 1.8524 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 -2.8899 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 -3.0074 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -2.1583 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 0.0016 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 0.4648 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 1.6907 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 2.5586 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 -0.9939 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 -1.8977 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7368 1.5099 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8384 1.4464 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3551 -0.0463 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 2.3037 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 0.5666 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 53 1 0 0 0 0
2 23 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 16 2 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 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
13 20 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,9S,10R,13S,14R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H30O2/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/h5,8,10,13-14,17-19,22H,4,6-7,9,11-12H2,1-3H3/t13-,14-,17+,18-,19-,20-,21+/m0/s1
4.3 InChlKey
QBIVDQKILZWHIL-YVELSALRSA-N
4.4 Canonical SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(C=CC(=O)C4)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
