3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-4.0224 -1.1577 0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 0.3125 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 1.9036 -0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 -1.7260 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1525 -0.2605 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 1.2090 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4830 0.7228 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 -0.6417 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9487 -0.4929 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9899 -0.6961 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 1.6764 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 1.1572 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 0.2330 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 -1.5652 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 -1.1276 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 0.6901 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 0.3181 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -0.3269 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -0.5080 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 0.7450 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1512 -0.4650 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 1.9149 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2107 -1.5517 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3507 -0.2293 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8731 0.0946 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 -0.5795 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2524 -1.7583 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 -0.1179 -1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 2.7362 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 2.2212 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 -2.6284 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -1.8815 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8330 1.2075 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 -1.0228 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -0.8513 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3897 1.3655 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7034 -0.1236 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 1.3252 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0466 0.1524 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8206 -0.7920 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4332 -1.3601 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(2,2-dimethylchromen-6-yl)-2-oxoethyl] 2-methylpropanoate
4.2 InChl
InChI=1S/C17H20O4/c1-11(2)16(19)20-10-14(18)12-5-6-15-13(9-12)7-8-17(3,4)21-15/h5-9,11H,10H2,1-4H3
4.3 InChlKey
XKLCTVOAEWXBIH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C
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
