3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-1.0964 -2.1979 -0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 3.3410 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 -0.2320 0.7027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1432 -0.3849 0.7066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1323 -1.5153 0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8119 0.9950 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7504 -0.9640 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -1.2566 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 0.0311 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -0.1183 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 0.9289 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -2.7629 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 1.0342 -0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 2.2452 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3196 2.1242 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 -0.0101 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -1.2578 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 -1.0633 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -1.7344 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 -2.1606 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1620 -1.0205 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 0.9536 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 -0.7799 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 0.1297 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 -0.4966 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 0.2375 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 0.8957 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -2.6817 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 -2.9571 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -3.6465 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 1.9309 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 3.0374 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0338 -0.4349 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 0.9809 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 0.0632 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -1.9032 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6340 -1.8103 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -0.3551 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 -2.5532 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 39 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 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 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
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one
4.2 InChl
InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3/t10-,13+,15+/m1/s1
4.3 InChlKey
CSSWGHXLDCLRSF-DGFSRKRXSA-N
4.4 Canonical SMILES
CC1CCC=C2C1(C(C=CC2=O)C(C)(C)O)C
4.5 lsomeric SMILES
C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=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
