3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
2.5615 -0.2898 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 1.8727 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0781 -0.9656 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -0.8034 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 -1.1054 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9246 0.1125 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 0.2676 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7646 -0.3497 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 0.6964 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 0.3831 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 0.0914 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 0.8644 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4404 -0.9679 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1989 1.2915 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -0.5211 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 -1.4231 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 0.8361 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0900 0.0103 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8474 -1.7257 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5584 -1.8882 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 -1.5320 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 0.5360 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 0.8803 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7515 0.3589 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2803 1.2562 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2740 0.0044 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 0.6231 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8558 -0.2576 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4701 -1.0786 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 -0.9682 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 1.9287 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -1.7020 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 2.3516 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9690 -2.4809 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2721 1.5903 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0486 -0.5183 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 0.4891 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1510 0.7394 0.4724 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 15 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methylbutyl (E)-3-(4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+
4.3 InChlKey
UBNYRXMKIIGMKK-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(C)CCOC(=O)C=CC1=CC=C(C=C1)OC
4.5 lsomeric SMILES
CC(C)CCOC(=O)/C=C/C1=CC=C(C=C1)OC
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
