3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.7360 -0.4810 1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 -2.0177 -1.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 -1.7060 2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 2.1101 0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 -1.7927 0.3028 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -1.0570 0.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9433 -0.1179 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8089 0.8541 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 -2.0322 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 -2.9438 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 -1.9344 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 -2.2138 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 1.8273 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -1.5418 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -0.5905 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -0.0916 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 -1.3853 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 -2.0086 -2.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 1.4856 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 3.0486 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7288 -0.1560 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 0.8112 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7044 0.7478 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 1.2325 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 2.3861 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 3.9490 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 3.6177 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -0.4680 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 0.4506 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1607 -0.7185 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 1.4187 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 0.3064 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -2.0598 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9319 -2.6819 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -2.6786 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7161 -1.4955 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -3.5222 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0676 -3.6964 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -2.6533 -2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 -2.5776 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 -1.1533 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 0.5436 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 3.3152 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 -0.5064 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 1.1792 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 1.0635 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 2.1299 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3150 4.9078 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5946 4.3193 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 2.2897 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 12 2 0 0 0 0
3 17 2 0 0 0 0
4 24 1 0 0 0 0
4 50 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
4.2 InChl
InChI=1S/C22H23NO4/c1-14(8-9-16-6-4-3-5-7-16)23-21(25)13-19-15(2)18-11-10-17(24)12-20(18)27-22(19)26/h3-7,10-12,14,24H,8-9,13H2,1-2H3,(H,23,25)/t14-/m0/s1
4.3 InChlKey
UGCDAJDFTHASRK-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC(=O)N[C@@H](C)CCC3=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
