3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-4.1978 0.4649 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 1.5736 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 0.6913 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 -0.6724 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -0.7146 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -0.7909 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -0.8322 -0.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8105 1.1346 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 1.7504 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2412 -0.3763 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4955 -1.0903 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 -0.4147 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 -1.1286 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -1.8417 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 0.5466 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9136 1.7004 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 0.5941 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8176 -0.9538 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -1.4486 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 -1.1402 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 1.3916 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 0.3570 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3842 2.0294 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 2.6759 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 2.0065 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 1.4232 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -0.0886 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -1.3613 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 -0.1495 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -1.4252 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 -1.9651 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -2.8260 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 -1.5144 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 2.1222 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 1.4953 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5582 2.4055 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 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
methyl 2-[4-(2-methylpropyl)phenyl]propanoate
4.2 InChl
InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
4.3 InChlKey
YNZYUHPFNYBBFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OC
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
