3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-1.4844 -0.1475 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 0.6585 0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -1.5442 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 0.7610 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1304 0.4986 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 -0.7128 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 -1.2092 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 -0.4588 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 -0.8320 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -0.1376 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9552 1.7214 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 0.2086 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 -0.3696 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 0.3246 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 1.2390 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 1.0455 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 1.5760 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3464 0.2121 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 -0.3445 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 -1.5499 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 -2.0592 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8956 -1.2787 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0597 -0.0408 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0218 1.5116 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7880 2.0089 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6980 2.5736 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 -0.4622 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3090 0.7632 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 2.1450 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 0.5102 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3562 1.5415 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methoxyphenyl)methyl butanoate
4.2 InChl
InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3
4.3 InChlKey
MEPOOZLETHNMSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)OCC1=CC=C(C=C1)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
