3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
5.7728 1.2126 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2494 -1.6209 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 -0.1766 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 0.5999 0.6740 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9225 -0.6308 -0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4119 -0.8172 0.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9865 0.4465 0.4132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6865 0.4407 -0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8579 -1.7688 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7668 1.8544 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 -1.0787 0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2292 1.7435 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.0590 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 0.5470 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 0.2765 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5826 -2.2692 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -1.0102 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3771 0.8481 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 1.3902 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -1.1468 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 1.2399 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 -0.0281 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6940 1.1747 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7019 0.4354 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5195 -0.6179 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7649 1.3782 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -0.8164 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8972 0.4530 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -0.4773 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 -0.9358 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 0.5061 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 -2.2733 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9528 -2.5199 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0537 2.0164 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 2.7497 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 -1.2698 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 1.8284 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 2.6191 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 -2.9554 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0289 -1.9428 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 1.4291 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 0.5302 2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 -0.3329 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -2.6730 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -3.0205 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6959 0.9161 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2897 -2.5751 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 2.3991 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 -2.1381 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 2.1253 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9743 1.4642 -3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 0.9503 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8257 -0.2414 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9791 -1.5591 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 1.9902 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1227 2.0428 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6474 -0.9979 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6296 -1.6849 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7962 0.2055 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8749 0.9266 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 46 1 0 0 0 0
2 11 1 0 0 0 0
2 47 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 7 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
18 23 3 0 0 0 0
19 21 2 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
4.2 InChl
InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1
4.3 InChlKey
CHZJRGNDJLJLAW-RIQJQHKOSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5
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
