3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
1.2938 -2.9916 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 0.2664 1.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -0.4433 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.6044 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 1.3550 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 0.9445 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 -0.7046 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 1.6567 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.7008 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 -0.0517 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 1.9858 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.3744 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 0.7171 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 1.3884 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 0.1461 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4612 0.1127 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 0.7840 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 -3.2549 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 1.6375 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3290 -1.0773 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 1.9885 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 -0.9124 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 2.2089 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 2.7680 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 -2.1507 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 0.6822 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 1.8919 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2979 -0.3655 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 0.8156 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 -4.3290 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -3.0316 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 -2.7392 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 1.9877 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4216 1.7085 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 2.2708 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 -1.9172 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9416 -0.3574 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9607 -1.4921 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dimethoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
4.2 InChl
InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4-
4.3 InChlKey
GDHNBPHYVRHYCC-PLNGDYQASA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C\C2=CC(=CC(=C2)OC)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
