3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-1.9855 -0.0437 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -0.3998 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 -3.4287 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 -0.0375 1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1695 2.9670 -0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 -2.0645 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -0.6948 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 -1.0248 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2990 -2.3566 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -0.1063 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 -2.9047 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 -0.9366 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 -2.3217 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 -0.8012 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9136 0.5067 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7978 0.5966 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 0.0258 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 1.2858 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 0.9284 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 1.5971 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4893 0.1086 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 2.5057 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9497 2.1642 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5567 2.1333 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7418 0.6448 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 1.6572 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.9593 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 -3.9687 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -2.9484 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9220 -1.6278 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 0.9728 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 0.3316 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 1.9783 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1011 -0.6878 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 3.1652 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2987 2.5532 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9720 2.9220 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3033 0.2721 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2510 2.0742 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 9 2 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
5 23 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 3 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 24 1 0 0 0 0
20 33 1 0 0 0 0
21 25 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate
4.2 InChl
InChI=1S/C21H13NO4/c23-20-17-7-6-16(25-21(24)15-4-2-1-3-5-15)13-18(17)26-19(20)12-14-8-10-22-11-9-14/h1-13H
4.3 InChlKey
HJEUUIBKBPXGFF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=NC=C4)O3
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
