3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
5.0606 -2.7288 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 3.5544 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4647 -1.9167 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5869 -0.0310 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 -0.3609 -0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 2.4743 0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 0.4754 -0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 -0.6627 -1.4142 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 1.2742 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 0.1165 -1.9409 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5748 -0.7081 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 -0.9509 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 1.3807 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 0.5755 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 -2.2227 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 -2.4547 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 2.2153 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 3.3216 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 1.5929 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 3.4100 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 2.6432 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 0.5752 -3.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 -1.5476 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 4.3182 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 -1.8121 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 -2.2118 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 -2.7067 1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 -3.1064 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 -3.3538 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 -1.1524 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 -0.4991 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5277 -0.2348 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 -0.3781 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9894 -0.7584 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 -0.4973 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 -2.4910 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 -2.7134 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 -2.9481 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -2.8931 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 2.1711 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8451 1.7263 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 4.2305 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -0.3397 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 1.2021 -3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 -0.2888 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3649 1.1436 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 4.7894 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 5.1147 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5196 3.8321 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 -2.0786 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8037 -2.9115 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -3.6141 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -4.0489 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3265 -1.4660 0.6375 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 54 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 43 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 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 19 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 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 41 1 0 0 0 0
20 42 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 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 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
4.2 InChl
InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)
4.3 InChlKey
IRTDIKMSKMREGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3C(=O)O)N4CCOCC4
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
