3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
5.0334 0.5695 -2.3064 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3274 -3.7093 -0.7572 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 0.6353 -1.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 3.6112 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 0.5602 0.7193 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3544 0.0603 -0.7051 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4356 -1.2385 1.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 2.4004 0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 1.6756 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 1.4640 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 0.7198 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 1.5289 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 0.8109 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 0.5982 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 -0.7341 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 1.4577 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 -0.7217 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 0.8796 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5313 0.5824 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 -0.5759 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1673 0.5494 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5404 -0.5699 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 0.0530 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 -1.3075 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9057 0.0896 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -2.1382 2.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 -0.2903 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -0.8137 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 -1.5735 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5682 -2.0969 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8668 -2.4768 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6839 2.6941 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 0.4925 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 2.2216 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5731 0.9489 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -0.3280 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 1.3074 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 2.5491 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 1.8002 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 0.0739 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 1.4507 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 0.7441 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 -0.9675 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3739 -1.5502 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9062 1.9248 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 0.7627 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6736 -0.3824 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0066 1.3473 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2475 0.3885 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0184 1.5101 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8644 -1.5407 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8896 -0.5202 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -2.0560 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 -3.1925 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 -1.8175 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -0.5284 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9171 -1.8693 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7113 -2.8000 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 4.1978 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 31 1 0 0 0 0
3 23 2 0 0 0 0
4 8 1 0 0 0 0
4 59 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 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 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
17 24 2 0 0 0 0
18 19 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
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 31 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[4-[(E)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C23H28F2N4O2/c1-15-18(23(30)29-10-3-2-4-21(29)26-15)9-13-28-11-7-16(8-12-28)22(27-31)19-6-5-17(24)14-20(19)25/h5-6,14,16,31H,2-4,7-13H2,1H3/b27-22+
4.3 InChlKey
BRCINVRBDDVLDW-HPNDGRJYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C(=NO)C4=C(C=C(C=C4)F)F
4.5 lsomeric SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)/C(=N\O)/C4=C(C=C(C=C4)F)F
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
