3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.5308 4.5452 0.0264 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 -0.8610 -1.0608 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -1.9365 -1.4240 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 -0.0147 -2.3956 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2318 -0.9769 -1.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -3.8022 2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 0.1568 -0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 -1.8357 0.9493 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.3153 -0.0521 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.4579 -0.6071 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 4.0138 1.4332 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 -0.0023 -0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4133 -0.7289 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 -2.0265 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 -0.7602 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 0.0227 -0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3689 1.2803 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 -0.7220 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 -1.4937 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 -2.4495 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -2.8016 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 0.0983 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0823 -2.5538 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 -2.2337 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0522 0.3320 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 2.4063 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 2.8856 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 2.9991 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 3.9283 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 4.4531 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 0.9778 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 -0.0837 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 -0.9257 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 -2.7818 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -2.4599 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5733 0.7923 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 0.9515 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 1.6755 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 -2.5463 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -3.3984 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7351 0.0661 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 1.0378 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -3.2610 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -2.2702 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 -3.0186 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8788 -0.3591 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 1.3473 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 0.2630 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 2.4512 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 2.6889 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 5.2678 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 21 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 15 2 0 0 0 0
10 19 1 0 0 0 0
11 28 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 36 1 0 0 0 0
17 26 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
4.2 InChl
InChI=1S/C19H21ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6-9,12,15H,2-5,10-11H2,1H3/t12-,15+/m1/s1
4.3 InChlKey
SPDQRCUBFSRAFI-DOMZBBRYSA-N
4.4 Canonical SMILES
CC1COCCN1C2=CC(=O)N3CCC(N(C3=N2)CC4=CC(=CN=C4)Cl)C(F)(F)F
4.5 lsomeric SMILES
C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2)CC4=CC(=CN=C4)Cl)C(F)(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
