3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
4.4509 -0.6470 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 2.2969 1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -2.2318 0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 1.4399 2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -3.2906 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1402 1.6149 0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -2.0346 0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7284 -0.0365 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 1.3974 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4426 0.0050 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5513 -0.9233 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6688 1.4497 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 0.4635 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 -0.5107 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 0.5245 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 -1.4098 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -1.3502 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 -0.2380 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 -1.6884 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -0.3874 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 0.7782 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8603 1.9491 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -2.5235 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 0.2768 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 0.8421 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8229 -1.7847 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 3.1856 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 -2.4642 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 2.0723 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8842 3.2247 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 1.8083 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 2.0489 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8606 0.5814 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4392 0.4518 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 -1.0030 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6293 -1.9431 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 -0.5277 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0851 -1.0128 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -2.1648 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9576 -2.1140 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 -1.7547 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -0.3445 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3483 -3.5647 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1670 -2.5061 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 -0.1683 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8212 2.2642 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 -0.0426 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 -1.3409 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -2.0328 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 -0.7057 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7008 4.0834 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 1.3129 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 2.1275 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 4.1696 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 12 2 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 52 1 0 0 0 0
5 28 2 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
22 27 2 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C23H24N2O5/c1-23(2)11-19(27)22-18(26)9-15(10-20(22)30-23)29-13-21(28)24-8-7-14-12-25-17-6-4-3-5-16(14)17/h3-6,9-10,12,25-26H,7-8,11,13H2,1-2H3,(H,24,28)
4.3 InChlKey
LADXIXJYFOPUPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC(=O)C2=C(C=C(C=C2O1)OCC(=O)NCCC3=CNC4=CC=CC=C43)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
