3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
0.8528 -0.4080 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -0.8320 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 2.1299 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 0.8819 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 -0.3311 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 3.1977 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 2.7261 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3219 0.9405 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 -0.7397 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -1.4894 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -1.4311 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 -0.2161 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 -0.6778 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 0.6507 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0022 -1.7342 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 -2.6673 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 1.9175 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 3.5609 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 4.0606 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 2.7951 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 1.9851 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 3.5845 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9588 3.0694 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 1.8748 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 -1.0997 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 -2.4296 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 -0.1577 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 0.6288 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 1.3491 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 1.0546 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -1.8292 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 -2.7254 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 -1.4225 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -3.5567 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8993 -2.7833 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -2.6301 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 10 1 0 0 0 0
6 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 12 2 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
4.2 InChl
InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3
4.3 InChlKey
HTPVUEJWIFHSCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(C)C)OC(=O)C(C)C
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
