3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.1882 2.5610 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 -2.2203 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5057 0.6192 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7680 0.4526 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7675 0.3668 0.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4677 -0.9516 -0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3540 1.4973 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -2.1659 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 0.2271 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -0.8806 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -2.2857 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 1.6272 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3681 -0.9761 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 0.6423 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6124 0.3207 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 1.4500 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 -2.2048 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 -1.1151 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 0.1193 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 1.3083 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 0.4682 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 -0.0340 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 0.6252 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 0.5489 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 -1.0764 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 1.3039 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 2.4773 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 -3.1032 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 -2.0897 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 -2.7859 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -2.9440 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 2.1959 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 2.2273 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 0.5328 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 -0.0381 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 1.6613 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3377 -2.8441 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 -2.0984 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 -2.7159 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 2.2329 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3997 -1.0921 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3716 1.7119 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9184 0.2219 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5652 0.4364 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 0.0891 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8099 1.6329 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0060 0.3592 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4800 0.7211 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 21 1 0 0 0 0
3 48 1 0 0 0 0
4 21 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 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
4.2 InChl
InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1
4.3 InChlKey
PDPFWAJAYGLYHD-YWZLYKJASA-N
4.4 Canonical SMILES
CC1=C(CCC2(C1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
4.5 lsomeric SMILES
CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 东北雷公藤 |
Radix Tripterygii regeli |
- |
7. 相关靶点
8. 相关疾病
