3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
1.0438 0.6398 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5174 2.3430 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -0.7322 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6367 -1.0559 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 -1.7039 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 -0.0590 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 -1.2408 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 0.1502 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 -0.3676 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 1.1330 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 0.6087 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4999 0.2846 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7354 -0.7790 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 -2.0749 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 -1.0156 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 -1.7280 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 -2.7193 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 -0.0916 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 0.9638 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -1.9322 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 -1.2353 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 0.1073 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3302 0.5454 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -0.3156 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 -1.3926 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1307 0.5717 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8471 1.6331 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5249 0.3424 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2324 0.9956 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8090 -0.7222 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-pentyloxan-2-one
4.2 InChl
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
4.3 InChlKey
GHBSPIPJMLAMEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1CCCC(=O)O1
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
