3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
0.5365 1.5486 -0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -0.8163 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 0.4177 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -0.8494 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 0.3908 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 -0.7972 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 -2.0112 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 -2.0031 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -0.7254 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 1.6238 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 -0.7703 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8461 0.2417 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 1.6320 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 0.4374 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 0.3031 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 1.3778 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -1.8161 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -0.1306 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -2.9595 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -2.9490 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -1.5302 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 2.5834 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 -1.6921 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 2.5710 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 0.4443 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 -0.5518 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 0.2967 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 1.2146 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 1.4607 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 2.3304 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 1.2926 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 2.2815 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 32 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 2 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 2 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methylbut-2-enyl)naphthalen-1-ol
4.2 InChl
InChI=1S/C15H16O/c1-11(2)7-8-13-10-9-12-5-3-4-6-14(12)15(13)16/h3-7,9-10,16H,8H2,1-2H3
4.3 InChlKey
UEMWMIJHPZVYLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=CC=CC=C2C=C1)O)C
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
