3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
2.8054 -5.1190 0.1065 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.0472 0.5685 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 3.8075 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3044 0.0012 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 1.5185 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1097 0.7785 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 -1.5807 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 -3.1579 0.0938 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -0.9775 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 1.3923 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6258 -0.7882 0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1962 1.4684 0.6151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9343 -0.2770 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6366 -1.6825 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 2.8709 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 0.4583 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 2.4549 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 2.0838 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 3.1823 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 2.8301 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.8507 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7185 -1.8763 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0355 -1.1675 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 -2.4935 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -3.4443 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -2.0112 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 -0.8233 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7371 1.7518 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 2.0428 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6319 -1.0248 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 1.1958 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6997 -1.4405 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6378 -1.5270 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3751 -2.7396 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8226 3.1612 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 3.6080 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7924 2.9084 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 3.1790 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 1.9251 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 1.3004 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 2.7742 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 3.9625 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 2.4963 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 2.1423 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2058 3.3500 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -0.4019 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 -2.7589 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 16 2 0 0 0 0
7 13 2 0 0 0 0
7 22 1 0 0 0 0
8 22 1 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,6R)-4-(7-chloro-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-2-yl)-2,6-dimethylmorpholine
4.2 InChl
InChI=1S/C17H22ClN5O2/c1-11-9-23(10-12(2)25-11)17-20-15-13(3-4-14(18)19-15)16(21-17)22-5-7-24-8-6-22/h3-4,11-12H,5-10H2,1-2H3/t11-,12+
4.3 InChlKey
AJPNZOOJUKYPGV-TXEJJXNPSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)C2=NC3=C(C=CC(=N3)Cl)C(=N2)N4CCOCC4
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C=CC(=N3)Cl)C(=N2)N4CCOCC4
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
