3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.6224 -1.9409 1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 1.7734 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -2.5875 -1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2376 0.4726 -0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9678 -0.0403 0.4733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6504 1.9421 0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0516 -1.5901 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3886 -0.4908 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3307 0.5012 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 1.9296 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 0.4663 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -2.4287 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 -1.9016 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 1.1033 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 -0.2187 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 2.7452 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 0.7023 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 -0.4373 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 0.3617 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 2.5352 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 -1.9583 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 1.5259 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7783 2.9529 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 1.2200 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 -0.5078 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 0.6607 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 -2.4747 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.4544 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2279 0.9359 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 1.6523 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2838 -0.9844 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 2.2046 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 3.6995 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 2.9895 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -0.2278 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 1.0934 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 1.4444 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 -0.8572 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 -1.2638 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 0.1178 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -2.8978 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9881 2.1321 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 41 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 13 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 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,4aR,5R)-3-hydroxy-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one
4.2 InChl
InChI=1S/C15H24O3/c1-9-6-5-7-10-11(16)8-12(17)13(14(2,3)18)15(9,10)4/h7,9,12-13,17-18H,5-6,8H2,1-4H3/t9-,12-,13?,15+/m1/s1
4.3 InChlKey
DBDGFZLAYDIKSV-ZGEJAQKFSA-N
4.4 Canonical SMILES
CC1CCC=C2C1(C(C(CC2=O)O)C(C)(C)O)C
4.5 lsomeric SMILES
C[C@@H]1CCC=C2[C@]1(C([C@@H](CC2=O)O)C(C)(C)O)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 |
| 冬瓜子 |
Benincasae Semen |
- |
| 甘松 |
rdostachys Root |
Radix seu Rhizoma rdostachyos |
7. 相关靶点
8. 相关疾病
