3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
-5.4168 0.1601 0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0337 1.1536 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 0.1115 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 -0.3974 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -0.9936 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 0.7406 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -0.4959 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3425 0.2245 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 -1.6070 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3886 1.3283 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -1.1364 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8189 0.8113 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 -1.1573 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1943 -0.6798 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4302 -0.7218 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5126 -0.2443 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1306 -0.2653 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8617 1.1706 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9385 1.9985 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 0.8833 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 0.5927 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -0.8641 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0601 -1.1720 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -1.7876 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5287 -1.4442 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7233 1.2234 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7577 1.5033 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 -0.0501 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 0.3071 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5128 -0.2847 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4834 -0.5266 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -2.0665 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 -2.4126 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1977 1.8689 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 2.0552 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9696 0.1126 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5219 1.6413 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0595 0.2937 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 -1.5089 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -0.6626 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9063 -0.7396 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 0.0777 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2715 0.6805 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 1.8511 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2933 2.7913 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5625 2.4395 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7041 1.7119 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 47 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-nonylphenoxy)ethanol
4.2 InChl
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3
4.3 InChlKey
KUXGUCNZFCVULO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=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
