3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
4.9952 -0.3316 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4560 -0.4527 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 0.4811 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -0.3655 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5187 -0.3543 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 0.4708 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 0.4877 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 -0.3699 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0448 -0.3998 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 0.5045 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 0.4154 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1956 0.4292 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3785 -0.5150 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 1.1080 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 1.1619 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0439 -1.0423 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 -0.9966 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5054 -1.0460 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -0.9704 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 1.1116 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 1.1392 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 1.0907 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8136 1.1831 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -0.9961 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -1.0640 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -1.0924 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0342 -1.0301 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 1.1710 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 1.1133 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3843 1.0295 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3878 1.0717 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2319 1.0362 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 1.0929 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2502 0.1081 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3521 -1.1942 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3510 -1.1384 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3213 0.0388 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 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
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-ethoxynonan-1-ol
4.2 InChl
InChI=1S/C11H24O2/c1-2-13-11-9-7-5-3-4-6-8-10-12/h12H,2-11H2,1H3
4.3 InChlKey
DLRBFMWQJUZVBA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOCCCCCCCCCO
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
