3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
1.9014 -1.9820 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 -1.2593 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 2.8288 -0.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 -3.2099 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9125 0.4674 0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 -0.5528 -0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 1.0693 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 -0.3737 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 -0.8711 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 0.3346 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -1.1066 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8855 0.4230 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 -0.9840 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -0.7400 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 1.4595 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 2.0513 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 -2.1113 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 1.6001 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 1.6182 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -0.7450 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9674 1.6323 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 0.4510 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 1.1237 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 -0.6753 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6082 -1.0566 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 -2.1055 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 -0.4130 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9705 -0.4219 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 2.4443 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6516 0.7433 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 1.5167 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 2.0907 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 1.7692 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 3.0630 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 1.4515 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 2.0621 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2330 2.3105 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 -1.6744 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 2.5660 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 3.5205 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2433 1.3809 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 17 2 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
14 20 2 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide
4.2 InChl
InChI=1S/C16H19NO5/c1-8(2)7-17-14(20)6-11-9(3)15-12(19)4-10(18)5-13(15)22-16(11)21/h4-5,8,18-19H,6-7H2,1-3H3,(H,17,20)
4.3 InChlKey
QCTVJEPDQFMELH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=CC(=CC(=C12)O)O)CC(=O)NCC(C)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
