3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
0.2475 -0.1361 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 -1.8608 1.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -2.1560 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 0.1377 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4872 -0.6267 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 1.5548 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 0.0854 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -0.7280 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0056 -0.6728 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 1.6060 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2070 0.0415 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3573 -0.8091 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -0.0895 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 -0.7982 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 1.2867 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8954 -0.1033 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 1.9816 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8643 1.2867 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 0.2778 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3926 -1.6157 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 -0.8083 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9154 2.1751 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 2.0398 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 0.2322 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 1.0795 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0471 -1.7186 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0747 -0.8640 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9206 -1.6669 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1854 -0.8269 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 1.0765 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 2.6470 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3514 1.1791 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1175 -0.5435 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 1.0247 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0787 0.1818 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 1.8553 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 -0.6315 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6616 3.0642 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 1.8280 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 -2.4584 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl 2-hydroxybenzoate
4.2 InChl
InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3
4.3 InChlKey
FMRHJJZUHUTGKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1O
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
