3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
1.6712 1.4049 -2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8469 -0.2813 0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 -0.5913 -0.1197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9591 0.9469 0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5517 1.4163 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6364 -1.0175 -0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5824 0.3729 -0.2522 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2649 -0.4680 1.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2962 -1.0828 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -0.8644 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 1.3779 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7746 1.2376 -0.7807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0421 2.6858 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9617 1.0222 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 -0.5417 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 2.6212 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7844 -0.7227 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 -2.5716 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 -0.0652 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8325 -0.0443 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5305 -0.8053 0.0291 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1012 0.6878 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 0.2373 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4765 -0.3012 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7584 -1.6357 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4509 0.5093 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0171 -2.1608 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7096 -0.0156 0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9926 -1.3508 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 -1.0744 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 1.4444 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 1.6402 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 -1.0095 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 -0.5543 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4552 -2.1475 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.7659 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -0.8277 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 2.4606 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 0.8979 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 2.7152 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4289 3.5868 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 1.2813 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 1.6607 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 -1.3634 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 0.2541 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 3.4381 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1359 2.7544 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -1.6750 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2491 0.0272 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 -3.0312 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -2.9607 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 -2.9416 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -0.4963 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6377 -0.8298 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 0.7650 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 1.0267 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4178 -0.1143 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 -1.8524 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 0.6215 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2830 -0.7940 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 -2.2795 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2452 1.5519 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2376 -3.2004 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4694 0.6150 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9727 -1.7595 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 59 1 0 0 0 0
2 21 1 0 0 0 0
2 60 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 12 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 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 3 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 28 2 0 0 0 0
26 62 1 0 0 0 0
27 29 2 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C27H36O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,20-24,28-29H,8-9,11-15,17-18H2,1-2H3/t20-,21-,22+,23-,24+,25+,26+,27-/m0/s1
4.3 InChlKey
LZYLYVQWNIUJNH-OARHIOPISA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@]4(C#CC5=CC=CC=C5)O)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
