3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
3.6690 -0.6332 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 -1.6270 -1.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 -0.1968 0.0828 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2668 -0.8186 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1429 1.2619 0.5588 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4690 -0.1014 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0987 -1.1792 0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0381 -2.2915 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -2.5361 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 2.0472 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 1.3881 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 1.9346 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 -0.2572 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3095 -1.2977 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 3.3518 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 1.9520 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 -0.9969 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -0.2271 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 -0.7462 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 1.2747 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3926 -0.8820 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -2.9422 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 -2.4838 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -3.3447 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 -2.8497 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 3.0625 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 2.1440 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 1.9501 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 1.4851 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 1.3862 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 0.1185 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 0.2811 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 -1.3054 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6136 -0.5424 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 4.0444 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 3.7534 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 3.3662 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9252 2.6080 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 2.3548 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 0.9678 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 -1.9260 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 -0.2814 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 -0.5703 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
4.2 InChl
InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
4.3 InChlKey
WLXJHVQYKOJBBN-NJVJYBDUSA-N
4.4 Canonical SMILES
CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)O
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)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 |
| 滇姜花 |
Yunnan Gingerlily |
Hedychium yunnanense |
| 华中五味子 |
Orange Magnoliavine |
Schisandra sphenanthera |
| 黄皮根 |
Chinese Wampee Root |
Clausena lansium |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 千年健 |
rhizome of Obscured Homalome |
Rhizoma Homalomee occultae |
| 日本辛夷 |
- |
- |
| 野菊 |
Indian Wild Chrysanthemum Equivalent plant: Chrysa |
Chrysanthemum indicum |
| 益智 |
Alpiniae Oxyphyliae Fructus |
- |
| 皱叶木兰 |
Wrinkleleaf Magnolia |
Magnolia praecocissima |
7. 相关靶点
8. 相关疾病
