3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-5.8256 1.7078 2.8790 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 -0.1689 0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 0.2766 1.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 -3.6516 -0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 0.2904 -2.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 0.6296 -1.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -1.9833 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 -0.6109 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -1.2966 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 -2.5071 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0370 1.5912 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 0.1745 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 -0.4590 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -2.6320 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 -1.8481 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6705 -1.2936 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 -0.1682 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 0.7918 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 3.0433 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 1.4918 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 0.5920 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 0.1735 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 1.6750 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0379 1.2566 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3315 2.0073 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 0.9179 -2.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4335 1.1557 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 1.2425 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.6996 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 -2.3199 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 -2.2370 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5079 3.6330 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 3.1124 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 3.5034 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0348 2.0134 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3880 0.4451 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8039 1.9307 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 -0.4109 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9839 2.2644 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0110 2.8543 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 1.2791 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 1.7605 -3.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 0.1921 -3.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 10 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 18 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 3 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C20H17BrO5/c1-11(2)20(23)25-14-5-6-15-17(10-14)26-18(19(15)22)9-12-8-13(21)4-7-16(12)24-3/h4-11H,1-3H3
4.3 InChlKey
WCEZJBPRDIEEFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=C(C=CC(=C3)Br)OC)O2
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
