3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
0.3447 -3.0797 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 1.6666 -1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -1.1171 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 1.5500 -1.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4207 -2.4638 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 -1.9199 -0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 2.5697 0.4204 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3908 -0.2144 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.7646 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9332 0.9727 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 -1.8453 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6631 2.3008 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0757 -0.9264 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 -0.4640 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -2.6435 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -2.3263 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 -1.2537 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 1.1756 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 2.1677 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 0.1392 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 2.5846 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 0.9335 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 1.5032 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 0.2853 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 2.3947 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 2.5564 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5790 -0.2713 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7758 2.0276 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 -1.3745 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -4.1631 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5022 0.9978 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0160 0.8539 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1363 2.3127 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0850 3.1240 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 -0.8278 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 -2.6086 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 0.3673 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -3.4621 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -1.0203 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 3.0784 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 2.6277 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 3.5802 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1912 -0.5410 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 3.2434 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 3.5328 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5865 -0.4853 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 2.3417 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 2.8954 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7780 1.7055 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -4.6516 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4188 -4.9155 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -3.8106 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 19 2 0 0 0 0
5 29 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
4.2 InChl
InChI=1S/C23H22N2O5/c1-14-9-23(27)30-21-11-17(4-5-18(14)21)29-13-22(26)24-8-7-15-12-25-20-10-16(28-2)3-6-19(15)20/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,24,26)
4.3 InChlKey
UAJMHRQMGNXTCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NCCC3=CNC4=C3C=CC(=C4)OC
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
