3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-4.0280 -1.4541 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 -2.1304 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 -0.6482 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 -0.0719 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 1.3367 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 2.1274 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 0.1526 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0599 -0.8625 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 -2.6704 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 -2.5647 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 1.5377 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -0.2728 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 1.9131 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 1.1123 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 3.6224 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 -1.1272 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 -2.6902 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 -0.2769 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0437 -1.9442 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 -2.2929 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 -3.7644 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 -2.3893 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 -2.2076 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 -3.6575 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 -2.1825 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 2.1433 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 2.9895 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4264 1.5828 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 4.0722 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 4.0244 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 3.9493 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -0.6062 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 -2.0545 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 -2.0080 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 4 2 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 11 2 0 0 0 0
7 18 1 0 0 0 0
8 12 2 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 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
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-8-propan-2-ylnaphthalen-2-yl)methanol
4.2 InChl
InChI=1S/C15H18O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4-8,10,16H,9H2,1-3H3
4.3 InChlKey
MDQDZODGOBYLIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC(=CC2=C(C=C1)C(C)C)CO
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
