3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
-4.3085 -0.1361 0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 -0.9450 -0.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1897 -0.2979 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9483 0.5758 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 0.5388 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 -0.2128 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7585 -0.2979 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 0.6634 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8852 -0.1809 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8219 -1.3233 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0215 0.5645 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 0.6727 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4873 0.6469 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6962 -0.2680 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 -0.8077 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 -1.0690 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 1.0974 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 1.3490 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 1.2860 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4909 1.0976 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 -0.7487 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -0.9745 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 -0.8405 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 1.2110 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 1.4082 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 -0.9216 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 -0.7572 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -0.8480 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7903 -1.8365 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0602 -2.1005 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1144 1.1159 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9182 -0.0517 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9994 1.2926 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 1.3908 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 1.2329 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 1.3606 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 1.1941 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6354 -1.0243 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6212 0.3050 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5060 -1.5214 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(8-methylnonoxy)ethanol
4.2 InChl
InChI=1S/C12H26O2/c1-12(2)8-6-4-3-5-7-10-14-11-9-13/h12-13H,3-11H2,1-2H3
4.3 InChlKey
LHTCFGRXHNJRBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCOCCO
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
