3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.1123 -3.7216 0.4342 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.7139 -1.6116 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 -0.6592 0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1223 2.6514 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4094 2.5997 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -0.6270 -1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5530 0.9116 -0.6870 O 0 5 0 0 0 0 0 0 0 0 0 0
7.1913 0.8426 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 0.7429 0.2931 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.9712 -0.1905 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 0.5684 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 -1.5238 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1906 -0.3398 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 0.1017 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 -2.6015 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -0.9615 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 -2.2880 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6470 -0.2040 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 1.9940 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -0.1824 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 -0.5045 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 0.0073 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 -0.0693 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.4300 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9523 0.3145 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 0.2380 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 4.0826 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 1.1214 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8416 -3.6227 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8853 0.3556 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1354 -1.1812 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0798 0.3246 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 -0.0785 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 -0.2109 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 0.4572 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 0.3200 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 4.4342 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 4.4668 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 4.4398 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 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
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 25 1 0 0 0 0
22 33 1 0 0 0 0
23 26 2 0 0 0 0
23 34 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-bromo-2-methyl-5-(4-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C18H12BrNO7/c1-9-16(18(22)25-2)12-7-15(13(19)8-14(12)26-9)27-17(21)10-3-5-11(6-4-10)20(23)24/h3-8H,1-2H3
4.3 InChlKey
HNIDQBZKPWKGRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)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
