3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
6.7290 1.5010 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9366 0.3333 2.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 -2.4299 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -2.8750 -1.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 1.6562 3.7723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 -1.8067 0.5774 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2926 -0.8468 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 0.4959 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8222 -1.9922 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -0.3163 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 2.7822 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8855 0.4421 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 -0.3483 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 0.5761 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 -1.0156 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 -1.7393 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5022 -1.0490 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 -1.7227 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0771 1.0804 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0198 2.9156 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 3.8548 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -1.9343 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 -2.2678 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0993 1.0588 2.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 -0.3451 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9427 1.6254 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0371 -0.2175 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9710 1.7531 -2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0182 0.8317 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6570 -0.7739 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3032 -1.0599 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 0.7390 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9615 0.4356 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 -2.9346 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4648 -2.0831 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8775 2.9043 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -1.3112 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -1.0259 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -1.0563 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -2.2596 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 1.6566 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0223 2.2320 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1263 3.9317 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9064 2.6794 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5037 3.7758 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 3.7290 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6645 4.8586 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0466 -0.8403 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 -2.3983 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 -1.1694 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 2.3514 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8522 -0.9351 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 2.5698 -3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8187 0.9311 -3.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
14 25 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-(3-propan-2-yloxypropyl)acetamide
4.2 InChl
InChI=1S/C23H25NO5/c1-16(2)27-12-6-11-24-22(25)15-28-18-9-10-19-20(17-7-4-3-5-8-17)14-23(26)29-21(19)13-18/h3-5,7-10,13-14,16H,6,11-12,15H2,1-2H3,(H,24,25)
4.3 InChlKey
NVCALGFETCUIJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OCCCNC(=O)COC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=CC=C3
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
