3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-0.7813 -0.6825 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 0.0858 0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -4.1182 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 0.6127 -1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 1.5607 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5357 2.3427 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5622 1.2309 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 -0.8328 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8083 2.1719 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9123 3.7263 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 1.0168 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2162 0.4055 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 -2.3652 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5509 -1.0263 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -1.8429 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 -0.0228 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 -0.6339 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 -1.9319 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5267 -2.9723 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5971 -0.1785 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 -0.7141 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 -2.9177 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3180 2.3103 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1291 1.7198 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 -2.0698 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5295 0.7502 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7128 3.6855 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 0.6897 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8612 2.3441 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5955 2.2354 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5390 2.9514 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2772 1.2003 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6243 3.8519 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 3.8732 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6238 4.5215 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2519 1.6473 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 0.5585 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -0.1801 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -1.2705 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 -2.8813 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 0.8635 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 -3.9598 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2510 1.7585 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3803 2.3857 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3013 1.6114 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5252 2.7339 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 -2.4648 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 4.2270 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 4.2789 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 3.6167 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5527 0.8178 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0499 0.7816 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 -0.3276 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 26 2 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 3 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diethylcarbamate
4.2 InChl
InChI=1S/C23H25NO4/c1-5-24(6-2)23(26)27-18-11-12-19-20(14-18)28-21(22(19)25)13-16-7-9-17(10-8-16)15(3)4/h7-15H,5-6H2,1-4H3
4.3 InChlKey
XBEWFSYDIMRLSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=C(C=C3)C(C)C)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
