3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.0208 1.7671 -1.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 -1.6197 0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 -1.2922 -0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 -0.9065 -0.0919 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4901 0.1872 0.3694 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8751 -0.3784 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9376 1.6136 -0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7704 -2.1661 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7033 -1.9143 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 -0.6455 0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3467 1.8650 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 0.7607 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 0.0909 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6828 -1.0497 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 2.7050 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 -0.0507 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6127 1.0783 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 -0.0448 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 0.1753 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 -0.1213 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 -3.0928 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8723 -2.2676 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3490 -2.3719 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9476 -2.3923 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7261 -0.7346 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 2.8125 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 1.9649 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 0.9480 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 0.8175 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -0.4874 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 1.1263 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 -0.2300 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 -1.9709 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -1.0993 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 2.6906 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 2.6134 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4155 3.7002 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 2.6634 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 -1.4143 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 0.9840 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5777 2.0631 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 1.0442 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 0.8814 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5544 -0.1564 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 -0.8895 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 -1.3497 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 38 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 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 17 1 0 0 0 0
16 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
4.2 InChl
InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1
4.3 InChlKey
JQHTXZNYHSCIFE-FPVZYODXSA-N
4.4 Canonical SMILES
CC12CCC(C1C(CCC2O)(C)O)CC(C)(C)O
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1[C@@](CC[C@H]2O)(C)O)CC(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 |
| 华中五味子 |
Orange Magnoliavine |
Schisandra sphenanthera |
| 千年健 |
rhizome of Obscured Homalome |
Rhizoma Homalomee occultae |
7. 相关靶点
8. 相关疾病
