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
0.6679 -1.7474 -0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 0.9706 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4714 -0.1913 0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4692 -3.1399 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6616 1.5676 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3450 -0.5941 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 0.6711 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 0.4809 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 -0.8191 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 -0.4522 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 1.9152 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 1.5431 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -0.3740 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 0.8699 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 -1.0436 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 -2.0000 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1242 2.0137 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 0.0269 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 1.3195 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 -0.1285 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4162 0.3604 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6928 -0.1725 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0968 -2.0302 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2983 0.9538 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 2.8413 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 2.5739 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 -1.2921 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -2.0502 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5965 2.9925 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 2.2020 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 -0.5876 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -0.8542 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4066 -0.6700 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8210 0.9090 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8882 -0.4667 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7785 -2.5489 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 -2.3488 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0726 -2.3014 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0467 1.4712 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2767 1.6245 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3279 0.5953 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
11 17 2 0 0 0 0
11 25 1 0 0 0 0
12 19 2 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 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
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxy-N,N-dimethylacetamide
4.2 InChl
InChI=1S/C18H17NO5/c1-19(2)17(20)10-23-12-5-7-14-13-6-4-11(22-3)8-15(13)18(21)24-16(14)9-12/h4-9H,10H2,1-3H3
4.3 InChlKey
RKGDHKVKKPATNA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)COC1=CC2=C(C=C1)C3=C(C=C(C=C3)OC)C(=O)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
