3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 0 0 0 0 0 0999 V2000
3.8897 -1.0676 -0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7187 1.2492 0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5665 -0.5341 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 0.3191 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 0.1827 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1444 -0.3073 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -0.6753 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3652 0.5673 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.0318 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6939 -0.0978 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -0.8793 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9177 0.7620 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -0.1894 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2024 0.0889 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 -0.4911 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 0.7766 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9895 -1.1811 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 1.3629 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2115 -0.5947 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5262 0.6773 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -1.4603 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5107 -0.8257 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 1.2735 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8945 0.5637 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1765 1.1034 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 0.4848 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2658 -1.2757 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 -0.5116 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9523 -0.9665 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -1.6019 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3803 0.8130 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2693 1.5163 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 0.9460 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 0.3334 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6830 -0.3296 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7790 -1.0551 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -1.2081 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -1.7941 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9692 0.9481 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8259 1.7359 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 0.0930 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 0.7176 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1931 -0.0779 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0657 0.7177 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3378 -0.8775 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7316 1.3314 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 -2.1717 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 2.3517 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9141 -1.1338 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7690 2.1274 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 50 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-dodecoxyphenol
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-16-20-18-14-12-17(19)13-15-18/h12-15,19H,2-11,16H2,1H3
4.3 InChlKey
FHXJDKPJCDJBEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)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
