3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
4.5613 -0.9457 -1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3562 0.6487 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 -2.5985 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0568 2.3312 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 0.6612 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8717 -0.5777 0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2267 0.5525 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3449 -1.8062 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 1.9580 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -0.3124 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 -2.0239 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6075 -0.8088 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.1807 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1025 -0.8315 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 0.9317 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 0.7191 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 1.6480 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6158 -1.4585 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 1.1879 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 0.0235 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 -1.2040 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9761 0.2894 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -0.3859 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8405 -0.1785 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 0.7197 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -1.6888 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8919 -2.7333 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 2.8322 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2908 1.9323 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -2.8621 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -2.2886 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 2.6399 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 2.9088 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 -1.6432 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1184 -1.1431 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 0.0455 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 -0.0519 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 1.6915 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8286 1.5215 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 1.6222 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6520 2.6526 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 -2.0792 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5830 -0.2765 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 1.3627 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 -1.4788 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 -0.0659 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4415 -0.1183 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5244 0.2925 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8049 -1.2648 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 0.0939 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 18 2 0 0 0 0
4 19 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 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
4.2 InChl
InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
4.3 InChlKey
RYYRZMIBKOKIRO-UIAACRFSSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCC(=O)C3(C)CO)C
4.5 lsomeric SMILES
CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)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
| 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
