3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-2.9630 -1.3696 -2.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8081 2.6300 -2.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2720 -0.3327 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 -2.5167 -0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 -2.6736 1.2704 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1594 -2.0872 -0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9793 1.8760 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -0.0856 0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9911 1.3693 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7365 1.9710 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4408 1.6105 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1055 3.4519 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8077 3.0918 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5445 3.6883 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6655 -0.1231 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9413 -1.7522 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 -1.9964 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 -2.3056 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -1.8946 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 -2.4275 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 -2.1005 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -2.8380 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 -2.9282 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 -3.2475 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4099 -1.2584 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 -0.1488 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 0.9003 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 0.7054 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 1.8365 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8382 2.9000 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1114 1.0234 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3119 3.0007 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9348 2.0314 2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3332 1.8771 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3213 1.4300 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6824 1.8728 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5874 1.2388 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1270 1.0465 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9704 3.8317 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4239 4.0194 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8645 3.2190 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2252 3.6387 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7537 4.7638 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2316 3.2403 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8635 -0.5311 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3208 -0.6472 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6755 0.1533 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -2.2937 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 -2.1768 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 -2.4006 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 -1.6458 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 -2.0210 3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 -2.9689 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6402 -3.9592 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -3.7160 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -1.8821 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 0.6341 -2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1176 3.6271 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8176 0.2845 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9807 3.8041 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3349 2.1389 3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 29 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 27 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 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 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
26 28 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
4.2 InChl
InChI=1S/C25H28N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)
4.3 InChlKey
OBERVORNENYOLE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)CNCC2=CN3C=C(N=C3C=C2)CNC(=O)C4=CC(=O)N5C=CC=CC5=N4
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
