3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
-3.8886 -1.1679 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 1.1515 -0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6558 2.9173 1.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 0.3388 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 -0.8491 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3346 0.1298 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4672 -0.6635 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1217 1.3795 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 -1.9031 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6268 1.1625 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 -1.7072 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4140 2.3901 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4083 -2.0575 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5750 -1.1758 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 -1.8765 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9471 -0.9948 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5498 -1.3451 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3461 -0.8996 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 -0.0611 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4708 1.9794 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1030 3.2522 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 0.5345 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 1.2320 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2471 -1.0782 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 -1.7304 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5438 -0.1126 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 -0.7266 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -0.4000 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 0.1936 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8063 2.2288 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 1.6360 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 -2.1405 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 -2.7768 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8631 0.9300 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9442 0.3041 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4874 2.2135 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1428 3.2616 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2253 2.6287 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -2.4761 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -0.8973 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2141 -2.1869 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -0.5794 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -1.8446 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6005 -0.3234 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 0.1558 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3802 -0.6062 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8409 2.2242 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2492 1.4423 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 3.7719 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9670 3.9181 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 3.7512 1.9995 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 20 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 5 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
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(4-octylphenoxy)ethoxy]ethanol
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-16-15-20-14-13-19/h9-12,19H,2-8,13-16H2,1H3
4.3 InChlKey
NMTRTIUWHYPKTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=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
