3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.7455 -0.5644 -0.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1828 2.4912 -1.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 -0.7150 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2855 -0.2952 -0.3473 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4436 0.7905 0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0088 0.8706 -0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6888 -0.5036 0.0475 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6759 -0.0492 0.3132 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6190 -1.6586 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 2.0344 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -1.6731 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -0.4855 -0.4941 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7691 1.4982 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 1.9814 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 -0.0907 -1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2266 2.0501 -0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9223 0.7106 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 -1.8189 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 -1.1853 -2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 -0.5993 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 -1.7454 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1692 0.6340 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9368 -0.6298 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -1.0471 2.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 0.5392 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 1.0967 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 -0.6707 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1422 -2.5087 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 -1.8686 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 2.7317 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 2.5759 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0810 -1.6681 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 -2.6288 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -0.3745 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3544 1.8916 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 1.8580 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3026 2.9461 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 1.8085 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 -0.0914 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8434 0.8800 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7807 2.8090 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 -2.1079 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -2.6174 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -0.7690 -2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 -1.5998 -3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5063 -2.0356 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5804 -0.2296 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 -2.6906 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 -1.5688 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6864 1.4991 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 3.3671 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -1.4444 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 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 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 3 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-6,17-dihydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C21H28O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,11,14-16,18-19,23-24H,3,5-10,12H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m1/s1
4.3 InChlKey
LUDPEOWAWHAHEP-JUYLZWBTSA-N
4.4 Canonical SMILES
CCC12CCC3C4CCC(=O)C=C4C(CC3C1CCC2(C#C)O)O
4.5 lsomeric SMILES
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@@H](C[C@H]3[C@@H]1CC[C@]2(C#C)O)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
