3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 0 0 0 0 0 0999 V2000
7.1569 2.3122 0.0643 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -2.6717 -0.2039 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.8170 -1.0672 -0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 3.6986 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4446 -1.3615 1.6041 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2125 -1.7265 -0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3636 -4.0978 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 -1.5414 0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 2.8166 -0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2541 1.4721 -0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5824 3.7761 -0.8478 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 0.1288 0.4219 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -0.8529 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -0.8638 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0209 -0.5613 -1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -1.8323 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 -1.5362 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 0.1095 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -0.3492 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 1.4706 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0189 -1.3260 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 2.3729 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 0.5532 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 1.9142 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 -1.8016 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2026 -0.8343 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3161 0.3770 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7820 -2.0826 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8995 -0.5616 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 4.0692 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 2.6816 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 5.0018 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 4.7190 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 -2.3979 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9150 -2.2323 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 -0.9049 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 1.3783 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 -3.2366 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2278 -2.7010 -2.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3460 -3.2415 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 3.6115 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 2.4244 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 -0.5866 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -2.9233 2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0101 -1.5958 2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 -1.8786 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.1483 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 0.1381 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 0.4602 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 -0.6310 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 -2.8642 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 -1.7778 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9779 -1.2751 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 -2.5581 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 1.8340 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.1732 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 -2.3860 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -2.1717 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 -1.9889 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 3.7789 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3423 0.7638 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6530 1.1857 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0837 0.1745 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8780 -2.0552 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5168 -2.2047 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4571 -2.9903 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9701 -0.3735 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4536 0.3054 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7773 -1.4101 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 3.1922 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 4.5079 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 5.3121 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 5.8965 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 4.0341 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 5.0212 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 5.6032 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -1.3384 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 -4.3053 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 -2.9542 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 -3.0971 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 -3.7473 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1258 -2.0761 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7387 -2.5084 -3.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 -0.0797 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 -4.2850 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 4.4975 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 0.4402 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 -3.7088 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -1.3479 3.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 21 2 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
9 60 1 0 0 0 0
10 31 1 0 0 0 0
10 37 2 0 0 0 0
11 31 2 0 0 0 0
11 41 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 84 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 38 1 0 0 0 0
34 39 1 0 0 0 0
34 77 1 0 0 0 0
35 36 1 0 0 0 0
35 40 2 0 0 0 0
36 43 2 0 0 0 0
37 42 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 44 1 0 0 0 0
40 85 1 0 0 0 0
41 42 2 0 0 0 0
41 86 1 0 0 0 0
43 45 1 0 0 0 0
43 87 1 0 0 0 0
44 45 2 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C33H44ClN5O5S/c1-20(2)43-28-18-24(23-13-15-39(16-14-23)32(40)44-33(6,7)8)22(5)17-27(28)37-31-35-19-25(34)30(38-31)36-26-11-9-10-12-29(26)45(41,42)21(3)4/h9-12,17-21,23H,13-16H2,1-8H3,(H2,35,36,37,38)
4.3 InChlKey
XZEGNDOSDCUVAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2CCN(CC2)C(=O)OC(C)(C)C)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
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
