3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
7.3616 -0.4400 0.6160 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 1.0370 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 -1.9097 -1.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 -2.6667 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 1.3979 -1.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 2.3103 1.4241 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.5679 1.6367 2.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.9936 1.4409 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2257 -0.6370 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 0.6791 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -1.9251 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -1.6835 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5774 -0.9735 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 1.7426 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7787 1.6762 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 -1.8669 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 -2.0364 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 -1.5306 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 0.0148 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1305 1.3397 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 -1.8804 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 1.3834 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0567 1.6946 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4081 2.0403 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9551 2.1362 -2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 -1.7612 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 -1.7748 2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 -1.7152 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0329 2.4338 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 2.4818 -2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 -3.1969 -2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8926 -2.0064 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4683 2.7072 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 -2.5437 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -0.9943 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8597 2.1220 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -1.9435 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 1.3934 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 2.1800 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7739 -1.7122 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 -1.7418 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 -1.6320 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 2.7094 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 2.7876 -3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 -3.0926 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 -3.9066 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -3.5801 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 12 2 0 0 0 0
5 22 2 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 21 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 32 1 0 0 0 0
14 22 1 0 0 0 0
14 23 2 0 0 0 0
14 25 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 26 2 0 0 0 0
17 18 2 3 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
21 27 1 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 29 2 0 0 0 0
25 30 2 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 28 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 30 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
4.2 InChl
InChI=1S/C23H16BrNO6/c1-30-21-8-3-2-5-15(21)9-11-20(26)19-14-17(24)10-12-22(19)31-23(27)16-6-4-7-18(13-16)25(28)29/h2-14H,1H3
4.3 InChlKey
ADYYUOJMLLDJHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C=CC(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
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
