3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
2.8517 0.7200 -2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 0.2860 2.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4817 0.8549 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3657 1.8292 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 -0.7581 -0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 -2.9766 -0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 0.4599 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 0.4762 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 0.5039 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 0.5175 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 -0.7330 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 0.6067 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 0.3872 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 0.5929 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7553 0.3733 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -0.5877 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 1.6570 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2572 0.7564 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -2.0215 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 -1.7242 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 3.1805 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -1.7280 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -0.5701 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 -3.0924 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 0.8198 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.1704 3.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 1.3225 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 0.8291 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 0.6678 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 0.2832 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 2.5771 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 -2.2080 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5198 -1.6708 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 3.7825 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 3.6179 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9971 3.1867 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 -1.3807 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -2.6777 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8678 -1.9643 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9511 -0.1625 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7159 -1.5210 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 0.1074 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2218 -4.1068 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 0.9034 -4.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 1.7286 -3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 -0.0856 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 0.1005 4.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4039 -0.7506 3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 1.0636 3.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 20 2 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
19 24 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 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
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
4.2 InChl
InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3
4.3 InChlKey
RBUYFHLQNPJMQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=C(C1=O)C=NC=C2)C3=CC(=C(C(=C3)OC)CN(C)C)OC
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
