3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
1.8419 -3.0438 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5945 -0.7008 0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 1.5185 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3367 0.7035 -0.6290 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0178 -0.5825 -0.0312 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5935 -0.6770 -0.1663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1624 0.7173 -0.1030 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2174 0.6430 0.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0031 -0.5985 -0.3718 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0766 1.9477 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 -1.8604 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -1.8394 0.0849 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5989 1.9063 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 0.6724 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -1.8758 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 -0.4735 0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9683 2.0101 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 0.7772 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -0.9546 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 -0.7477 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 -1.6556 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 -0.7436 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9746 0.8278 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 1.9592 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 1.2849 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2277 1.5546 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -1.4169 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 0.6474 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 -0.5019 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 0.7546 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 0.6670 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 2.8613 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 2.0536 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -2.7539 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -2.0158 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 -1.8538 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0039 2.7999 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 1.9937 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 -2.1250 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -2.7777 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9594 -0.5389 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 2.8647 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 2.2307 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4063 -0.2047 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 1.2872 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 1.3423 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -1.7540 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -1.2897 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9293 -0.0767 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6243 -1.2196 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3318 -0.6906 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 -2.6265 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2336 -1.2272 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -1.6159 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -0.8947 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 0.1282 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 2.8654 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 0.7668 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 1.2255 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1963 2.3440 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 2.5828 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3200 1.6026 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8455 1.1584 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3210 -2.3323 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6628 -1.6941 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 -3.7892 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 66 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 28 2 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 18 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 23 1 0 0 0 0
16 27 1 0 0 0 0
16 41 1 0 0 0 0
17 24 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 2 0 0 0 0
23 28 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
4.2 InChl
InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1
4.3 InChlKey
XJAQPGLKAWWKLX-JBPGZYRBSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4COC5=O)C)O)C)(C)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
