3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.6604 4.1865 0.1186 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 1.0843 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 1.4492 -1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 -2.5632 -0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 -2.9896 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 2.2518 -1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9152 -1.8674 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 0.1672 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 1.3198 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0927 -0.8211 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1299 -0.2143 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 0.2152 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 1.4208 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9061 2.5322 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 2.5574 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 -0.6826 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 -2.1883 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 0.5525 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 1.1396 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 0.3396 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 -0.9031 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 0.8741 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8460 -1.1368 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 -1.6514 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 0.1260 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8383 -3.9170 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2060 -1.2811 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3726 -0.6545 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 3.4010 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9996 0.1150 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3331 -1.5105 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0509 -1.0272 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 -0.3827 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 0.3830 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4761 -1.3415 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 1.8547 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3993 -2.6347 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 0.5855 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 -4.6070 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 -4.1167 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 -4.0519 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4441 -1.1187 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3104 -0.3671 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9376 -1.9986 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 26 1 0 0 0 0
5 17 2 0 0 0 0
6 19 2 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
22 25 2 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-bromo-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C20H17BrO6/c1-11-19(20(23)25-3)14-8-18(15(21)9-17(14)27-11)26-10-16(22)12-4-6-13(24-2)7-5-12/h4-9H,10H2,1-3H3
4.3 InChlKey
YYQMAYMOKDVBKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)C3=CC=C(C=C3)OC)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
