3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
1.2263 0.1186 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 2.2559 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -1.2431 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -0.5976 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 -0.1661 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 0.5840 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 -1.3421 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 0.4513 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2565 1.0629 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 1.2097 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -0.8559 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 0.6359 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -1.4296 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 -0.6838 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 -1.3493 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 -1.0874 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1579 0.5961 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 0.2881 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 1.3266 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 1.0518 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -1.7969 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7663 -2.1112 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9483 -1.0105 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 2.2369 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4485 -1.4532 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2365 1.2217 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6730 -2.4575 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -2.1594 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
4.3 InChlKey
QFOHBWFCKVYLES-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)C1=CC=C(C=C1)O
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
