3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-2.1189 -3.2993 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1573 -0.1519 0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7524 -0.6653 -0.7358 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3319 -1.2492 -0.7460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1703 -1.8446 0.5869 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4048 0.8072 0.6048 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1836 0.5594 -0.7311 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9356 0.3484 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -0.7696 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8850 -1.5448 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 -2.3128 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0615 -2.2811 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -0.9336 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 2.3160 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -2.9155 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5047 1.3281 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -3.0891 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2627 0.4809 1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 3.2147 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 2.8317 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 -1.2118 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 -0.3174 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 0.7468 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 1.8390 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5118 0.6899 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 2.8764 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4400 1.7272 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1863 2.8205 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -1.0307 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 0.2060 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -0.3722 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 0.9971 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 1.1614 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.7638 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1358 -1.2515 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 -0.2875 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 -1.6710 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 -2.5493 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 -3.0581 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 -1.8147 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -1.4717 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 -1.0883 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5413 2.5856 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 2.5440 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 -2.7223 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 -4.0056 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0199 1.1318 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1879 1.0065 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 -3.5042 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 -3.8939 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 -2.8655 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 -0.5643 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 1.0918 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 0.6460 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 3.1951 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9753 4.2548 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 3.1631 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1666 3.3801 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 -3.6810 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 1.8966 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 -0.1556 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 3.7277 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3602 1.6840 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9091 3.6282 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 59 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 3 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
25 27 2 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 28 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C27H36O/c1-25-16-7-6-10-21(25)11-12-22-23(25)14-17-26(2)24(22)15-19-27(26,28)18-13-20-8-4-3-5-9-20/h3-5,8-9,21-24,28H,6-7,10-12,14-17,19H2,1-2H3/t21-,22+,23-,24+,25+,26+,27+/m0/s1
4.3 InChlKey
WMAFYLBLTLVKOY-LDMQFTIQSA-N
4.4 Canonical SMILES
C[C@@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CC[C@@]4(C#CC5=CC=CC=C5)O)C
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
