3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-3.0039 1.3198 0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0472 1.0003 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 1.7485 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 2.9428 -1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 0.3229 -0.3390 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2273 -0.5876 0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2408 0.0113 0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7545 -0.4220 0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6047 0.0945 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -2.0858 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 -0.5314 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 0.3008 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -1.4542 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 1.8265 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2489 0.6144 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 -2.3806 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 -1.4579 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 0.4221 -0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2758 0.8933 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -1.8297 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -0.9818 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4200 -1.3907 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6984 -2.5443 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 -1.7670 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 2.5524 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 3.3835 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 -0.3062 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 0.4860 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0226 0.7799 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 -0.9194 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -2.6190 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 -2.5461 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9286 -1.5785 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0585 -0.2501 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 1.3615 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 0.0324 -3.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4074 1.9988 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7457 2.4638 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 2.2222 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 1.6811 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 0.1245 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 -3.4240 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 -2.4625 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 -1.5187 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7007 -1.2047 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 0.6164 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -2.8494 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0588 -0.5489 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 1.8502 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7698 -2.7746 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1742 -3.4633 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 -2.2889 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8623 -1.9748 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 -0.9491 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 -2.6614 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 2.9023 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 4.3674 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 3.5173 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 19 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 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 1 0 0 0 0
18 46 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C22H32O4/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)17(15)12-18(16)26-14(3)23/h7,11,13,17-19H,6,8-10,12H2,1-5H3,(H,24,25)
4.3 InChlKey
FSSCSAJMAPLBRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=CCC3C(C2CC1OC(=O)C)(CCCC3(C)C(=O)O)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
