3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-3.8628 1.9762 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2532 0.5120 -0.6760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3520 -0.5917 -0.0365 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8050 0.2258 -0.4902 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1070 -0.3006 -0.4037 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5847 1.0737 0.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0198 -1.0554 0.3757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7752 1.9370 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -1.9761 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 2.1616 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2640 -2.2755 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 -1.2646 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0567 1.0362 -0.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5734 1.3873 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 -1.3882 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 -0.4073 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 0.0393 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 1.2405 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 1.0816 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2362 -0.2142 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 -0.8788 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8930 0.0034 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 -2.3224 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 0.4495 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4515 -0.5653 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 -0.2898 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 -0.8459 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 2.6788 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 2.1423 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 -2.0495 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 -2.7581 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0171 3.1565 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9035 2.1636 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -3.0716 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 -2.6882 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 -1.5748 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 -2.1460 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 1.2224 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 1.6143 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 2.2992 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 -1.6706 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 -2.2583 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8770 -0.7564 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -0.2140 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2828 0.9613 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 1.1155 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 0.5242 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 2.2431 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 1.9104 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6059 1.0285 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3041 -0.4465 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 -0.0733 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 2.8609 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7375 0.8420 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 -0.5681 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2044 0.3826 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 -2.3956 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 -2.7918 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -2.9168 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 53 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 2 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 23 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 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C22H36O/c1-14(2)17-13-19-16-9-8-15-7-5-6-11-21(15,3)18(16)10-12-22(19,4)20(17)23/h15-16,18-20,23H,5-13H2,1-4H3/t15-,16+,18-,19-,20-,21+,22-/m1/s1
4.3 InChlKey
YMYYMYRWMQZHAW-CTNIEBEDSA-N
4.4 Canonical SMILES
CC(=C1C[C@@H]2[C@H]3CC[C@H]4CCCC[C@@]4([C@@H]3CC[C@]2([C@@H]1O)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
