3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.9868 -3.7019 -2.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 0.8890 0.7562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 2.0311 -2.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 3.1612 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 -2.5900 -0.6280 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 1.0198 1.3825 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 -0.6036 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9328 0.1984 -0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 -0.1940 2.1614 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2085 -1.3576 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -1.4916 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 -2.2808 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 -3.3934 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 -0.1881 3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 -3.5062 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 1.5145 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9034 -2.7836 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -0.7284 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -1.7522 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 -4.3687 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 2.2575 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 1.2598 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9822 1.3264 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 2.7458 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 1.8826 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8142 1.7480 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7657 2.4910 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 2.5400 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6132 1.3646 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4998 0.2660 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1194 2.2444 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 -0.2684 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 -2.2111 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 1.3515 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 0.5388 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 -1.1661 3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 0.1074 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 -4.3319 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 -1.8632 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2545 -3.8661 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -4.8327 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1952 -5.1721 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 0.0821 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7293 0.7094 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6951 1.0306 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 2.1029 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 3.3298 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 2.7606 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 2.1850 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7689 1.5549 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 2.8729 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9568 1.6516 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6622 2.2396 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1630 -0.0416 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4531 -0.6214 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5393 0.5990 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 1.7687 -4.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 1.7883 -2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2844 3.3157 -3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 28 2 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 11 2 0 0 0 0
7 18 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 28 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[(1R)-1-[2-(2-ethoxyethylamino)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoate
4.2 InChl
InChI=1S/C23H28N4O4/c1-5-31-11-10-24-20-13-21(28)27-14-15(2)12-18(22(27)26-20)16(3)25-19-9-7-6-8-17(19)23(29)30-4/h6-9,12-14,16,24-25H,5,10-11H2,1-4H3/t16-/m1/s1
4.3 InChlKey
VBTTWBNPRCUJFB-MRXNPFEDSA-N
4.4 Canonical SMILES
CCOCCNC1=CC(=O)N2C=C(C=C(C2=N1)C(C)NC3=CC=CC=C3C(=O)OC)C
4.5 lsomeric SMILES
CCOCCNC1=CC(=O)N2C=C(C=C(C2=N1)[C@@H](C)NC3=CC=CC=C3C(=O)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
