3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
-4.8599 0.1052 0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4831 1.0807 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9845 0.2527 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -0.8586 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 -0.2160 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 -0.4686 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 0.9094 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 -1.6025 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8642 0.4539 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -1.1478 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8442 1.5797 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -1.2581 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 -0.6164 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -0.8372 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9246 -0.1955 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 -0.3060 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2900 1.1750 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3850 1.9501 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 1.0732 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 0.6588 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1936 -1.7012 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 -1.2306 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 -1.0673 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5936 -0.5671 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 0.3964 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 -0.1324 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2663 1.2436 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2172 1.7699 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -2.4510 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 -1.9818 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0771 -0.3906 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0154 0.1034 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6790 2.4270 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7407 1.9340 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8727 1.2318 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -1.6687 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -0.5293 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 -0.9249 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4245 0.1870 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 0.7470 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 1.8764 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7292 2.7864 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 2.3264 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1651 1.6055 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-octylphenoxy)ethanol
4.2 InChl
InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-14-13-17/h9-12,17H,2-8,13-14H2,1H3
4.3 InChlKey
BHNQPLPANNDEGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)OCCO
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
