3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.8464 -2.8446 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 2.0260 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 -1.0904 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 0.2924 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 -0.4725 -0.2996 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5403 0.9160 0.0958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5747 -1.5209 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 2.0197 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6155 -0.4164 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0766 0.9223 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 2.1242 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 0.8092 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 -1.5761 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -0.8509 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 -0.2360 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -1.5880 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 0.8380 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 2.2829 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -0.3314 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7674 -1.5451 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 -0.2945 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -0.3037 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6055 -1.1007 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4250 -0.7975 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 2.7378 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 1.1332 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 -2.5431 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3292 -1.2914 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 3.0037 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 1.8319 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 2.7135 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 2.6865 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 -2.2088 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -2.0808 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -0.7346 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 -1.8950 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 -0.2427 -2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 2.9355 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 2.2667 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 2.7408 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 -2.4658 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 0.7189 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5445 -3.5081 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 -0.7460 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3854 -2.1719 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6935 -0.9827 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5112 -0.6774 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 -0.2239 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 -1.8558 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6163 -1.1600 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 2.6698 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 2.3585 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 3.7904 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 43 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 50 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 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 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 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
4.2 InChl
InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1
4.3 InChlKey
NZQIHCWNAMEWEW-KKSFZXQISA-N
4.4 Canonical SMILES
CC1=C(CCC2(C1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O
4.5 lsomeric SMILES
CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)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
