3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-5.4158 0.9927 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9663 -0.5468 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 -0.6602 1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7261 2.8809 -1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 0.4824 2.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 0.4100 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -0.4691 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 -0.0555 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 0.6390 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 1.3381 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4750 -1.1675 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2140 -0.9535 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 0.5843 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7208 0.3815 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 0.1506 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 0.8063 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 2.6102 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 1.1029 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 0.6596 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 2.3750 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 3.1286 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 -1.7211 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.8263 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 -2.6858 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -2.8964 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2001 -3.7559 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 -3.8609 -1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 2.0568 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 1.3548 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1755 -1.8592 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 -1.4962 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 -0.1486 2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8152 -0.1524 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4801 1.1711 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 3.2132 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 0.4841 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 0.9458 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 4.1207 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -1.0997 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 -2.6086 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 -2.9808 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 -4.5071 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 -4.6944 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 2.6142 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6666 1.1332 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3459 1.8643 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 16 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
10 17 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 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 3 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-1-(4-methoxy-2-phenoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C23H18O5/c1-25-18-9-10-19(22(14-18)28-17-5-3-2-4-6-17)20(24)11-7-16-8-12-21-23(13-16)27-15-26-21/h2-14H,15H2,1H3
4.3 InChlKey
ILVMHBCEUNJYNC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(=O)C=CC2=CC3=C(C=C2)OCO3)OC4=CC=CC=C4
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
