3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
0.2341 -5.1845 -0.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6530 0.0232 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -2.7743 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 0.9990 0.2551 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 -0.4278 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 1.7755 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 1.9512 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8148 -3.9695 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -3.0424 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 1.7269 -0.9516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3302 0.7561 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 -1.5216 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -4.8826 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0176 -3.9963 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 3.1667 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8322 -1.3857 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 3.3569 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 -0.0563 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1697 2.2884 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 2.7731 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 4.7540 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 1.2076 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 1.2900 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 0.5069 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 0.7101 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 -0.0731 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5562 0.0285 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 -4.4883 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 -3.7431 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -2.1279 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3397 -3.5023 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9614 0.7512 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -5.8266 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9708 -4.4255 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 -3.5277 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -4.2881 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 4.0657 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 -2.2139 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 2.3997 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 3.7576 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 2.4985 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6713 2.8802 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.3354 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 5.3875 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0259 4.7882 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 5.1883 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 1.8172 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 0.3877 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 0.7889 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 -0.6055 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5412 -0.4236 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
12 16 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 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 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1-anilinoethyl)-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3
4.3 InChlKey
CPRAGQJXBLMUEL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)NC3=CC=CC=C3)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
