3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.2316 -5.1238 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8150 0.6083 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 -1.9371 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 -0.3948 2.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 -2.3746 -0.6952 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 1.4636 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 -0.0578 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 1.0867 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 2.2871 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 1.9840 -1.1590 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7633 -3.3095 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -2.8456 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 1.1476 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1123 -1.1007 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -4.6757 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 -4.2318 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 3.5255 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 3.7920 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3013 -0.8932 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0922 2.7727 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 0.4629 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 1.3475 -2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7971 0.9383 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 5.2090 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 0.0524 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 1.6891 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8440 -0.0828 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9093 1.5540 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5698 0.6680 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -0.7472 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 -2.8140 2.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 2.9404 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 -3.3956 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8050 -2.9905 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 -2.1722 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 -2.8874 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 -5.4103 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 -4.6498 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -4.1987 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 -4.6391 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 4.3693 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 -1.6889 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 2.9417 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 0.4488 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2494 0.2776 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 1.8465 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 1.4318 -3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 5.8488 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 5.5933 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 5.3025 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 2.3994 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3917 -0.7526 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 2.1399 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6497 0.5658 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 -3.7220 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 -3.0846 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 -2.3383 3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 21 2 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 30 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 22 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 19 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 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 30 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[(1S)-1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoate
4.2 InChl
InChI=1S/C23H26N4O4/c1-15-12-18(16(2)24-19-7-5-4-6-17(19)23(29)30-3)22-25-20(13-21(28)27(22)14-15)26-8-10-31-11-9-26/h4-7,12-14,16,24H,8-11H2,1-3H3/t16-/m0/s1
4.3 InChlKey
RUZLIIJDZBWWSA-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3C(=O)OC)N4CCOCC4
4.5 lsomeric SMILES
CC1=CN2C(=O)C=C(N=C2C(=C1)[C@H](C)NC3=CC=CC=C3C(=O)OC)N4CCOCC4
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
