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
-1.0529 -3.1643 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 -1.5688 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 1.1783 -0.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8241 -0.3113 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0914 2.0643 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 -0.4627 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 0.4159 -0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8244 1.6888 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 1.8832 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3764 1.2965 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 -1.1436 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 0.8377 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 -0.6326 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 0.2403 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 -2.5956 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 -0.2809 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 0.5547 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 -0.7112 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 3.1223 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 1.8354 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -0.2328 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -1.5120 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 0.1026 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 2.7300 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 1.6961 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9827 2.4950 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 2.2789 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 0.9696 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7096 2.3356 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2589 0.6901 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 1.1766 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 1.0036 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 -1.2758 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 -3.1606 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 -0.3665 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 0.3905 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 0.4318 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 0.9412 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5769 -1.8613 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 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
7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde
4.2 InChl
InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h4,10,12,14,16H,1,3,5-9H2,2H3
4.3 InChlKey
AIXXUWCKKGWLAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CCC=C(C1CC(CC2)C(=C)CO)C=O
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
