3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.3764 -0.0523 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8579 0.9257 -0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -4.0068 0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 3.2558 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9610 1.2773 0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 -1.7649 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6929 -0.4311 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 -1.0413 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -0.5244 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 -2.8168 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6478 0.5858 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 0.2630 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -2.3578 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4507 -2.0923 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 -1.0732 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 -0.8308 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 0.2699 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 0.4511 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 -0.3431 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 0.7576 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5366 1.1703 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7550 2.6628 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5329 2.2923 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 3.4231 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 1.5986 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -3.1136 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 -3.1265 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 -1.3353 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 -1.4493 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 0.5162 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 -0.6273 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 1.3753 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9272 0.9611 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8450 1.4829 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0614 0.2596 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2511 2.0342 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 3.2069 0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 2.4999 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6633 3.1699 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8582 4.4984 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6038 3.1675 1.0317 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 18 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 22 2 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
5 33 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-ethoxyphenyl)-4-oxochromen-7-yl]acetamide
4.2 InChl
InChI=1S/C19H17NO4/c1-3-23-15-7-4-13(5-8-15)18-11-17(22)16-9-6-14(20-12(2)21)10-19(16)24-18/h4-11H,3H2,1-2H3,(H,20,21)
4.3 InChlKey
FLHMDTHJTBIMQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)NC(=O)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
