3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
4.5449 -0.6874 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5497 0.1620 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9989 0.3324 1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 0.9498 -0.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2898 0.8981 0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1052 -0.2765 -0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9049 -0.3630 0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4445 -0.3462 -0.2918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4027 -1.5712 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 -1.5901 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0495 1.0367 0.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4493 -0.0145 0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8497 2.2193 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 2.0946 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2757 2.2577 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 1.5134 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 -0.2561 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -1.4307 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 -0.5362 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5280 1.1992 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 -1.2167 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3377 0.0622 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8301 -2.8098 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 -0.4241 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8348 -1.2028 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 0.9930 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 0.7640 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -0.3969 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4251 -1.6845 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -2.4420 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 -1.6553 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 -2.5284 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 1.0590 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -0.3135 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 3.1073 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 2.2789 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0012 2.9016 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 2.5079 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 3.1766 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 2.3139 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3021 1.8146 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 1.9132 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 0.6311 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 -1.1291 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 -0.2793 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 0.2099 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -1.5244 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 -0.4688 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6882 1.2563 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 2.1247 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2760 -1.9936 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -3.2709 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -3.4853 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 -2.7759 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8533 -0.9143 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 -2.2733 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8114 -0.9807 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 22 2 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 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 21 2 0 0 0 0
18 23 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 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1
4.3 InChlKey
PGAUJQOPTMSERF-QWQRBHLCSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4OC(=O)C)C)C
4.5 lsomeric SMILES
CC1=CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)C)C)C
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
