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
7.7079 -2.1327 2.0836 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8796 1.5966 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 1.9242 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0178 0.4134 -0.1419 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 0.5086 0.2616 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 1.4901 -1.2743 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6014 -1.6922 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 0.1494 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -0.4135 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 1.3197 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -0.7560 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 0.9154 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 0.0846 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 0.5323 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 0.1025 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -0.2379 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 -0.0036 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 1.5072 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0817 1.2731 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2900 -0.7568 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3599 -0.1707 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7394 -1.0718 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4803 0.8419 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3025 -1.4179 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 0.7046 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -0.9834 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 -2.5725 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8553 0.5138 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2956 -1.2021 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2425 -0.4663 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 -0.6461 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -1.3129 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 0.3116 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 2.1795 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 1.6563 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 -1.1160 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 -1.5883 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 0.1617 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 1.8024 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7870 0.8322 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 -0.8822 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2310 1.0962 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 -0.5746 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3627 2.5031 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2065 1.4957 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4920 1.4938 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5685 1.9490 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4396 -0.3478 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9424 -0.3965 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2989 -0.9897 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8124 -2.1177 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 -1.5628 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 -2.5941 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 -2.5329 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 -3.5265 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5813 1.0887 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 -0.6596 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 6 1 0 0 0 0
2 25 1 0 0 0 0
3 23 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 14 2 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[4-(5-fluoro-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/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-14-17(24)5-6-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
4.3 InChlKey
YNIYHYADOBEXLE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=C(C=C5)F
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
