3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-2.7526 -2.0259 1.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1998 1.3023 -1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -1.0623 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 1.1454 -0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4553 -0.6387 -0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 -0.8513 -0.4782 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 3.1821 0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 2.0577 0.7462 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2261 -0.6701 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 -0.9904 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 -1.2014 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 0.1712 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -0.0177 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 0.4811 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 -0.8917 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7156 -0.0675 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -0.0504 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 1.2570 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 1.8263 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9841 -0.2633 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 1.0585 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 -2.4061 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -1.4121 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4556 1.5776 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 -3.1210 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 1.6108 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 -0.9724 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -2.0182 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 0.5914 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1330 -1.3034 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 -1.6150 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6649 0.1485 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 1.9022 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3991 -2.4291 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 -2.9240 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 -2.0425 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 -0.4115 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 -1.3472 3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 3.7191 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 3.6257 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3283 2.1100 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0572 0.6692 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0066 2.2458 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0735 -4.1605 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 -2.6193 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7103 -3.1063 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 13 2 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 16 2 0 0 0 0
6 20 1 0 0 0 0
7 19 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 26 3 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(2,5-dimethoxyphenyl)acetamide
4.2 InChl
InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)
4.3 InChlKey
KQMPRSZTUSSXND-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C(=CC(=N1)NC(=O)CC2=C(C=CC(=C2)OC)OC)N)C#N
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
