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
0.2062 -2.3728 0.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9227 -0.2102 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 3.5651 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 1.2464 -0.7420 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 -2.8587 -0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6510 3.1076 2.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 -0.0502 -2.5898 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4994 0.4841 0.6577 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4844 -0.5402 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 1.9229 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 -0.1223 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8270 0.3636 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 2.2346 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 -1.9103 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 -1.0813 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9770 0.0220 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9003 0.5980 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2362 2.9459 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 3.6355 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -2.4187 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7259 -0.7169 -1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -0.0852 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 0.4906 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 0.1490 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 -3.7844 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 -0.5539 2.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 -4.0992 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5267 0.0391 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 0.2717 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 1.5404 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 0.8651 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 3.7352 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0021 4.4021 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 3.8590 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 -3.2090 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 -0.1283 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 -0.1410 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2690 -1.6032 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 -0.3475 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 0.6761 -3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 2.5692 2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 3.7827 3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 -4.2399 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9511 -4.2046 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9163 -0.7048 3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5492 -1.5013 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 0.2621 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 -5.1789 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -3.6876 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -3.6407 2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 14 2 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 28 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
17 23 2 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide
4.2 InChl
InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1
4.3 InChlKey
BTBHLEZXCOBLCY-QGZVFWFLSA-N
4.4 Canonical SMILES
CCOC1=NC=C(C2=C1C(C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C
4.5 lsomeric SMILES
CCOC1=NC=C(C2=C1[C@@H](C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C
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
