3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-0.4168 -2.2857 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 1.3515 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 -3.1541 -0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 3.1009 1.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -1.3434 1.0375 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 2.5943 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 1.1006 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 3.2048 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 0.3602 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 2.4991 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 1.0056 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -1.1373 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 -1.7109 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 -2.1029 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 -1.4805 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 -0.3243 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 0.1687 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -1.6447 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 0.4162 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -0.4729 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 -1.5059 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 -2.1605 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 1.5381 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1441 -0.0880 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 2.0710 0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6695 2.7355 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2377 3.1132 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7303 0.6574 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2307 0.9880 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 3.1229 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 4.2734 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 2.7694 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 2.8521 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -1.5757 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0493 -1.4541 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 0.4398 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 -2.8041 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 -1.3688 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 -0.4831 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 -0.4818 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6035 -1.3988 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 -0.0495 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 -1.9427 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1344 -3.0756 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3731 2.1104 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0186 0.5624 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6454 -0.1316 -2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5157 -1.0865 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 14 2 0 0 0 0
4 25 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
4.2 InChl
InChI=1S/C20H23NO4/c1-14-11-20(23)25-18-12-16(7-8-17(14)18)24-13-19(22)21-10-9-15-5-3-2-4-6-15/h5,7-8,11-12H,2-4,6,9-10,13H2,1H3,(H,21,22)
4.3 InChlKey
JQQIKPRNKDRMFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCC3=CCCCC3
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
