3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.4189 0.3083 1.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 1.8647 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6675 1.2364 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -1.9704 -1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -0.0917 2.2668 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -1.3989 0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 -1.6612 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0390 -2.0079 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 -1.1915 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -2.4385 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 -0.8293 0.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4097 -0.0600 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 -1.9254 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 0.6315 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -0.4390 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -1.4899 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 0.7655 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 -3.1918 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7243 -1.0572 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 0.4537 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 -0.6744 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8312 1.1529 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 1.4140 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 2.4992 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 2.7602 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8711 3.3028 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 3.1286 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 0.9091 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4273 -2.3730 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -3.5107 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6167 -1.3767 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 -1.3560 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 -2.3603 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 -3.7199 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 -3.9259 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -2.8723 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6220 -0.6770 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 -2.1250 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6418 -0.5517 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 -0.9306 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4277 0.5359 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 1.0239 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0725 2.9219 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 3.3873 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 4.3513 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 3.8736 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 3.1295 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 3.4153 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1385 -0.0934 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4630 0.9694 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5629 1.6322 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 13 2 0 0 0 0
5 15 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
16 21 2 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(1S)-1-phenylethyl]acetamide
4.2 InChl
InChI=1S/C22H23NO5/c1-13-16-10-11-18(26-3)21(27-4)20(16)28-22(25)17(13)12-19(24)23-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H,23,24)/t14-/m0/s1
4.3 InChlKey
HLAQNXNYDVNCRX-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2OC)OC)CC(=O)N[C@@H](C)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
