3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
8.3446 -0.4818 0.9686 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 0.5698 -0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7859 0.2041 0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7007 -1.3757 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 2.0727 -0.4339 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0351 0.8004 1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3933 -1.4004 2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7662 -0.7820 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -1.3727 -0.8262 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 0.7716 -0.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 -1.2992 -0.9122 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5508 0.7306 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 -0.2045 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 0.7314 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -0.9736 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 -0.0227 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 -1.7023 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1329 -0.7053 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 -0.0342 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1932 0.3426 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 0.7303 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6520 0.0372 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4256 1.3949 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8788 0.7065 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -1.9324 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1575 0.4385 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2860 1.0173 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 -0.4946 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6880 -0.1809 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 2.5636 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 -0.8157 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 2.0257 -1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0153 -1.3593 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5361 -0.9086 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 1.2306 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2268 1.5307 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -1.6935 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 -0.2689 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7947 -0.7443 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 0.6810 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -2.1845 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5885 -2.4881 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6256 -0.6104 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9445 1.1065 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4935 1.5404 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9882 2.3554 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6920 -0.0648 2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9599 0.8134 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4792 1.6436 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 1.6693 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 -3.0064 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -0.9745 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 -1.5412 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 2.2057 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 2.2544 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 3.6560 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 1.6086 -2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 2.3317 -2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 2.9240 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9477 -0.7247 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4519 -2.2838 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0613 -1.5884 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 29 1 0 0 0 0
1 33 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 2 0 0 0 0
9 25 1 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
10 50 1 0 0 0 0
11 22 1 0 0 0 0
11 25 2 0 0 0 0
12 27 1 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 32 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 53 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonylpyridin-3-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
4.2 InChl
InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
4.3 InChlKey
WPDCHTSXOPUOII-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=N1)S(=O)(=O)C)NC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)OC
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
