3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.5498 -1.1270 -0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 1.4921 -0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2069 -0.8413 0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9612 1.1724 -0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4008 -0.0987 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 1.2155 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 -2.1357 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 2.6333 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 -0.3687 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6292 0.6755 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 -2.6939 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8164 2.2598 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 2.4112 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 1.9898 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 -3.7852 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 -2.1154 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 1.8081 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 2.8106 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 0.3944 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5450 -4.3044 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2798 -2.6345 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1904 1.6020 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 2.6044 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -3.7291 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1122 2.0002 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5513 -1.2354 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 -2.9271 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 -1.7355 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 2.8164 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 3.5225 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 -1.3958 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 3.2996 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 2.8151 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 -4.2399 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 -1.2627 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 1.4909 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 3.2802 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 -5.1563 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0696 -2.1856 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 1.1297 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3884 2.9136 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5663 -4.1329 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1739 1.8389 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1439 -1.2698 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5242 -2.2358 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 -0.5446 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 19 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3,4-bis(phenylmethoxy)benzoate
4.2 InChl
InChI=1S/C22H20O4/c1-24-22(23)19-12-13-20(25-15-17-8-4-2-5-9-17)21(14-19)26-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3
4.3 InChlKey
SLYKXRFTRIYUJV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3
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
