3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
2.1972 -3.4651 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 1.3565 1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5155 2.3054 -0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -2.0047 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 0.9297 0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 -4.2429 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 -3.2540 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 0.0216 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 4.3736 0.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 -0.7167 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -0.5407 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 -0.5337 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 0.7884 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 0.7961 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -2.2170 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -3.2661 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 -3.5917 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 1.2116 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 -1.3179 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5214 1.3387 -0.8108 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5424 -4.0849 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 -1.9123 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 -5.6699 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1435 0.0135 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 -1.0502 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0271 0.8120 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 0.3288 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 2.2296 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 2.8246 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 3.0407 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7343 4.1931 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 4.9164 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0558 6.3877 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 0.0921 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -0.5911 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 -1.3502 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 -0.5802 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6447 -1.3435 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 0.8629 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 1.6276 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 1.6346 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 0.8496 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9584 1.7613 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -5.1435 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2248 -5.9045 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 -6.0980 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -6.0952 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3818 -0.7354 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8041 0.1303 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7607 -0.3801 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -1.4539 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1780 0.9818 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 1.9309 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 2.2376 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 2.6412 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 4.6686 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 6.5963 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 6.8210 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 6.8846 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 20 1 0 0 0 0
3 53 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 19 1 0 0 0 0
8 26 2 0 0 0 0
9 30 1 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-8-(6-methylpyridin-3-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
4.2 InChl
InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
4.3 InChlKey
GACQNUHFDBEIQH-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)C2=NC3=C4C(=CN=C3C=C2)N(C(=O)N4C5CCN(CC5)C(=O)C(C)O)C
4.5 lsomeric SMILES
CC1=NC=C(C=C1)C2=NC3=C4C(=CN=C3C=C2)N(C(=O)N4C5CCN(CC5)C(=O)[C@H](C)O)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
