3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-3.5406 -0.7166 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3865 -0.1993 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 -0.0545 -1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -0.4635 0.1619 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6695 -0.7865 -0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7679 0.6771 -0.7033 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2338 1.0135 -0.3423 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1502 0.5373 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1513 -0.2269 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0935 -1.6976 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 1.9326 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5047 -1.3670 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 1.6350 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 -1.7760 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 1.7583 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 0.3375 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -1.4496 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2981 0.3450 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 -1.4932 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9453 1.6679 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 -0.9548 0.1328 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6499 -0.6960 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -0.2643 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 -0.0757 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8344 0.4522 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1984 0.7291 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0956 1.7192 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8132 -0.5832 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 -0.1101 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 0.3280 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 1.6689 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 0.9167 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 -2.0943 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 -2.5017 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 2.6907 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 2.3742 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -1.1127 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1276 -2.2688 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 2.5541 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3826 1.3508 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 -1.7638 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 -2.8052 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 1.2818 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 2.8032 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 1.2175 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 0.3312 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0292 -0.8352 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -2.4219 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 -1.6389 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 -2.4034 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3804 -0.7730 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1793 1.6741 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 2.4636 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2858 -1.7304 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2089 0.0965 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -1.5502 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -0.9971 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0863 -1.0463 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 0.6297 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9609 -0.2587 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4690 1.3828 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8594 1.1560 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5736 2.6304 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5728 1.2971 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0967 2.0088 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8507 -1.3263 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2603 -1.0127 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8409 -0.4137 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 18 2 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 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 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5S,8R,9S,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylpentanoate
4.2 InChl
InChI=1S/C25H40O3/c1-16(2)5-10-23(27)28-18-11-13-24(3)17(15-18)6-7-19-20-8-9-22(26)25(20,4)14-12-21(19)24/h16-21H,5-15H2,1-4H3/t17-,18+,19-,20+,21-,24-,25-/m0/s1
4.3 InChlKey
IOEZMRYFCFCRIR-BUWXJUFWSA-N
4.4 Canonical SMILES
CC(C)CCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CCC4=O)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
