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
-5.4281 -1.7838 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 3.3544 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 -2.8726 2.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -2.6821 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -0.3780 -0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 2.5137 0.6763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9676 0.6096 -0.5835 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4401 -0.7697 -1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 1.5659 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 0.5279 -2.0951 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8955 -1.0214 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -0.9709 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 1.5304 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 0.5781 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3460 -1.1115 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -1.0641 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 2.5208 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 3.5104 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 1.4834 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 3.4723 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4811 2.5474 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 0.5773 -3.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 -1.2833 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 4.5341 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 -2.1777 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -0.9146 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -2.6835 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8955 -1.4207 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -2.3051 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 -2.5927 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 -3.2942 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 0.7204 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 -2.0356 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -0.5320 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 -0.3791 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -1.9706 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8018 -0.1180 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9328 -1.6860 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 -1.6010 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 -0.0697 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 2.5720 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3894 1.5168 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 4.2028 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5265 -1.1796 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 0.1587 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 -0.0200 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 1.5998 -3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1061 5.1181 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 5.2355 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 4.0522 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 -0.2478 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 -3.3859 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 -1.1309 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5089 -2.7024 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 -3.5014 3.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1650 -2.4976 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 -4.2085 2.0154 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-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]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
4.3 InChlKey
RUZLIIJDZBWWSA-UHFFFAOYSA-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
-
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
