3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
3.0407 2.4854 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 -1.3246 1.5380 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 1.1658 -1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5147 0.9608 1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7396 -1.2799 -0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -0.5559 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 -2.1231 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 0.1792 -0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -0.2730 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2131 1.0242 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 -1.0571 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 -2.5801 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 0.1969 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 1.3318 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 2.0359 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 -3.2695 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 0.4371 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3713 -0.7121 0.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0651 1.7395 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 0.4913 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2951 0.5001 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 -1.7631 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 0.0396 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9558 -0.2973 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1626 0.3776 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9185 2.2703 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 -2.4617 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8644 -3.2292 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 3.0538 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 -3.4121 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 -2.7250 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2567 -4.2590 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 2.5130 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -1.9770 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 -3.0691 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1483 1.2027 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3431 0.1747 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6476 -2.1099 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9828 -2.6495 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3849 -1.3779 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2359 -0.1881 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 -2.1131 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3237 1.1711 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6011 -0.5523 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6232 0.6540 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9594 1.9341 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7825 3.0056 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6770 2.7444 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 17 2 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
8 41 1 0 0 0 0
9 10 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 33 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 3 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-1-ethyl-7-(3-hydroxy-4-methoxy-3-methylbut-1-ynyl)-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
4.2 InChl
InChI=1S/C18H22N4O4/c1-5-22-15(19)13(17(24)20-3)14(23)12-7-6-11(21-16(12)22)8-9-18(2,25)10-26-4/h6-7,25H,5,10,19H2,1-4H3,(H,20,24)
4.3 InChlKey
PFMPOBVAYMTUOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=C(C(=O)C2=C1N=C(C=C2)C#CC(C)(COC)O)C(=O)NC)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
