3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
5.0770 1.1816 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 0.3497 1.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 0.5054 -0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5517 -0.8416 0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0293 -0.7188 -0.2507 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7191 0.3288 -0.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6744 0.5997 0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2723 -0.9208 0.2089 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5940 1.4632 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 1.7829 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 -2.0615 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -1.7996 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 0.3288 -0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5772 -2.2189 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 1.5813 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 -1.1380 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 -1.0758 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 0.2057 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 0.8377 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 1.4254 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 0.1848 0.5410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2296 1.0055 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -1.0267 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -0.7554 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 -0.7867 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 2.4089 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 1.0191 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 2.6570 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 2.1034 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -2.9782 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 -2.0055 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -2.6983 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -2.1012 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 0.4360 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0650 -2.6445 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7069 -2.9638 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 2.4687 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 1.7943 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 -1.2258 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -1.6290 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 -1.3323 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 -1.9147 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -0.5402 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 -0.0720 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 1.1575 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 0.0175 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 0.9591 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1331 1.7515 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5101 2.3215 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3228 1.3790 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6186 0.0570 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9621 0.8837 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 1.1448 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 21 1 0 0 0 0
2 53 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 22 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 24 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 13 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 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 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 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16-,17+,18-,19+/m1/s1
4.3 InChlKey
CBMYJHIOYJEBSB-HGKNBMNWSA-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@@H]4O)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
