3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
0.7741 -0.0132 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -1.8379 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2281 1.1720 -1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 0.6399 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 0.8782 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6484 -0.4991 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2912 -0.7224 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 0.1986 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 1.5555 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 1.3323 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6031 0.2781 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 0.2773 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 0.5371 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9951 1.1864 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -0.8813 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 0.9369 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 -1.1308 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 -0.2217 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7022 -3.0058 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5080 -0.6801 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 1.9573 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 0.4972 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2197 -1.2166 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 2.4462 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 2.0444 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5042 0.6661 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 2.0955 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6236 -1.6145 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 1.6449 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9820 -2.0344 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7312 -0.4164 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -2.8206 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -3.8054 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 -3.3251 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1198 -1.0632 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6528 -1.0975 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 20 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methoxy-4-prop-2-enylphenyl) benzoate
4.2 InChl
InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3
4.3 InChlKey
ZOGNBLKDKPCKGB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC=C)OC(=O)C2=CC=CC=C2
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
