3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
4.4485 -1.0890 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 1.2685 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0340 3.0977 -1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 0.0341 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 -0.2117 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -1.1253 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6914 0.9846 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9766 -0.8473 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1800 0.7542 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -2.0176 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0672 1.9091 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 -1.7701 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5395 1.7168 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 -2.1266 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -1.1848 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 -1.8980 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4788 -0.9561 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 -1.3128 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 -0.8359 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1459 0.0514 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9182 2.1417 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 3.4172 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 0.2143 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 0.9470 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1662 -1.1131 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 -0.3960 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 -1.3360 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -2.0287 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3621 1.8908 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 1.1533 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -0.6241 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 0.0537 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5025 -0.1685 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3301 0.6014 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -2.9244 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 -2.2440 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9584 2.0327 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7230 2.8420 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9299 0.8106 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1245 2.5692 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6891 1.6313 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -2.5868 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -0.9007 -2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -2.2148 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -0.4988 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -0.3024 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 -1.7846 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5193 0.2573 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9287 -0.4503 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 1.6482 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2959 2.3759 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6634 3.8930 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3275 4.1171 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7674 3.9330 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 5 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 2 0 0 0 0
12 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-nonylphenoxy)ethoxy]ethanol
4.2 InChl
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3
4.3 InChlKey
BLXVTZPGEOGTGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCO
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
