3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
7.6409 0.1195 -0.1570 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 0.8523 0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 2.0015 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 2.1296 1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 -1.6676 -1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -2.1263 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 1.9858 -1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 -0.4553 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 0.6692 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 1.6958 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -2.3203 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2892 1.7772 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 1.9231 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -1.4738 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 -0.6202 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 1.9880 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 1.7607 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9535 1.6376 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.5446 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 1.9069 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -2.0913 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -1.6951 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2756 -2.0994 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 0.3439 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3210 1.4729 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 -2.7591 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4968 -2.3223 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 -2.9821 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -2.7636 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 3.3023 -2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1424 0.9333 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -2.6679 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 1.7223 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 -1.5019 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 1.7126 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 2.5158 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 1.9593 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 -2.2340 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 -1.5131 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 2.2332 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1998 -2.9594 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4313 -2.1539 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 -3.3296 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -2.9369 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5868 3.1993 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2684 3.9335 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 3.7685 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7124 0.3087 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 0.3777 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1594 1.2110 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -3.1335 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 -3.4354 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 -2.1848 -3.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
7 19 2 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 18 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
11 26 2 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
14 22 1 0 0 0 0
15 24 2 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 25 2 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 3 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
27 29 1 0 0 0 0
27 42 1 0 0 0 0
28 29 2 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
4.2 InChl
InChI=1S/C25H21BrO6/c1-29-21-7-5-4-6-16(21)8-11-20(27)19-15-18(26)10-13-22(19)32-25(28)17-9-12-23(30-2)24(14-17)31-3/h4-15H,1-3H3
4.3 InChlKey
UUBLHTAATTXYMH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)C(=O)C=CC3=CC=CC=C3OC)OC
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
