3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-5.8901 1.0599 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 0.1215 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 -0.2149 1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 0.4228 0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3668 -0.7321 -0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9363 0.4747 -0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7303 -0.7466 0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5011 0.5771 0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5856 -0.9309 -0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2620 1.7790 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 1.6945 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6549 -2.0863 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -2.0561 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -1.8091 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 0.2065 0.8494 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8188 1.5182 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -1.2360 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 -0.9847 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 0.8669 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 0.9605 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 1.4714 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 0.0743 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 1.0687 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 -1.4991 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 0.1772 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 -0.5492 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 -0.8960 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -1.1315 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 2.1743 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 2.5196 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 1.5137 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 2.6618 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 -2.8631 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -2.3831 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 -3.0239 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -1.9464 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 -2.7769 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 -1.9603 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 0.2235 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 1.3531 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 2.5339 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8516 -1.2753 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 -1.8239 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4547 -1.9943 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -0.8306 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 1.8912 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 0.8307 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 0.2145 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4299 0.2150 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 1.0812 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 1.9129 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 1.8435 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 2.1934 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6747 0.7001 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 2.0836 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 0.8484 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 1.0198 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4204 -1.7237 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 -1.5234 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -2.2771 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 54 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 11 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 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8R,9S,10S,13S,14S,17S)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C21H36O3/c1-19-11-12-21(23-3,24-4)13-14(19)5-6-15-16-7-8-18(22)20(16,2)10-9-17(15)19/h14-18,22H,5-13H2,1-4H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
4.3 InChlKey
LLKXAWZFTUNUTQ-RBZZARIASA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)(OC)OC
4.5 lsomeric SMILES
C[C@]12CCC(C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)(OC)OC
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
