3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
3.5057 2.1349 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4385 -0.5246 -1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7259 -0.5598 1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 -0.4622 -0.3331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3779 0.8351 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3383 -1.6531 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 2.0704 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 -0.3815 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9141 0.7889 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 2.1774 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 0.8699 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 -1.7311 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -0.6372 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 -0.3999 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 -1.5437 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 0.9262 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 2.1210 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6353 -0.2374 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 -1.4724 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -0.5036 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1209 -0.1803 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 -0.7851 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6198 -0.8519 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 0.9092 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -1.5630 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 -2.6150 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2363 3.0010 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 2.0315 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 2.6294 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 2.8652 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2717 -2.3698 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 -2.2360 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 -0.5248 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 0.0862 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 -1.6320 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 -2.5301 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 2.7080 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 2.6845 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6814 2.0211 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5754 -2.3987 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 0.8539 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 2.1039 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6551 -1.8593 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9280 -0.6470 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5196 -0.2997 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1355 -0.4110 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7014 -0.7172 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4173 -1.9282 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4144 -0.5927 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 42 1 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 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
18 21 1 0 0 0 0
19 40 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,10aS)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
4.2 InChl
InChI=1S/C20H26O3/c1-11(2)13-5-8-17-15(18(13)21)6-7-16-12(3)14(19(22)23)9-10-20(16,17)4/h5,8,11,16,21H,6-7,9-10H2,1-4H3,(H,22,23)/t16-,20-/m0/s1
4.3 InChlKey
FBHMVUCYIROVOC-JXFKEZNVSA-N
4.4 Canonical SMILES
CC1=C(CCC2(C1CCC3=C2C=CC(=C3O)C(C)C)C)C(=O)O
4.5 lsomeric SMILES
CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3O)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 |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
