3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
6.3058 1.4107 -0.8595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -1.6343 -0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2927 0.9531 0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2853 -0.8746 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9318 1.5200 -0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 1.4392 0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 0.1495 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 1.1616 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 0.1393 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 0.9173 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 -0.0680 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 0.7754 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 0.3759 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 0.8695 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 0.6844 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 -2.2200 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -0.4968 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2032 -2.4271 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 0.2242 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1190 -1.2881 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5455 0.0116 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 -0.7191 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 1.6553 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7280 0.2067 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 -1.7738 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 3.1010 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0364 -0.2676 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1569 -2.2831 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2278 -1.5422 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 -0.8457 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 2.1868 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 1.0932 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 -0.6575 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 1.0835 -1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.0445 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7578 1.7001 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 -0.0116 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 -1.0792 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 1.5585 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 -0.1890 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 1.8340 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 0.1239 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1330 -2.9552 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9089 -2.3969 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1023 -2.4616 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6241 -3.3868 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1225 -1.4461 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2142 -1.2461 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6438 0.0476 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1197 0.8571 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 -2.3611 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 3.2667 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 3.5000 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 3.6914 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8595 0.3136 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3394 -3.2710 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2293 -1.9648 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 24 1 0 0 0 0
2 22 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 13 2 0 0 0 0
6 19 2 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 25 2 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C23H28N4O2/c1-16-18(23(28)27-12-5-4-8-21(27)24-16)11-15-26-13-9-17(10-14-26)22-19-6-2-3-7-20(19)29-25-22/h2-3,6-7,17H,4-5,8-15H2,1H3
4.3 InChlKey
PLOGUXWMVNJOPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=CC=CC=C54
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
