3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.4175 -2.5750 1.5903 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 -2.4854 1.7754 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 -3.2777 -0.0323 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 -4.1298 1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -1.2026 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 -2.0949 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 0.7018 -0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 2.0404 0.1145 N 0 0 3 0 0 0 0 0 0 0 0 0
3.4716 2.9035 -0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 4.6993 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 0.8135 -0.9871 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 0.1843 -0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8344 0.0129 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 -1.2397 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3683 -1.3317 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 2.4339 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 2.0460 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 1.4501 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -3.4549 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 3.4873 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 3.7919 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 4.2738 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3574 -4.0968 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 1.1865 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 4.1954 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -5.5796 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 -0.0895 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5327 1.5867 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -0.9145 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 -0.4203 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5562 -2.2821 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7535 -0.6328 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 0.8267 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 0.8162 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 -0.0507 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -1.4854 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 -1.4314 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 -1.8547 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4778 -1.2280 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 0.0433 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 0.6717 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 0.9929 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 3.8338 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4018 3.7104 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 4.1443 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 5.3419 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -3.6456 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 -3.9246 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 4.9057 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 -6.0673 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -6.0499 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3526 -5.7842 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5934 -0.4501 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 2.5569 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5552 -1.3737 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4162 -0.4004 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1623 0.2573 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 19 2 0 0 0 0
5 30 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 40 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 17 2 0 0 0 0
9 25 1 0 0 0 0
10 21 1 0 0 0 0
10 25 2 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 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
4.2 InChl
InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
4.3 InChlKey
MWKYMZXCGYXLPL-ZDUSSCGKSA-N
4.4 Canonical SMILES
CCC(=O)N1CCC(C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F
4.5 lsomeric SMILES
CCC(=O)N1CC[C@@H](C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)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
