3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
5.2677 -2.7131 -0.1225 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 3.0538 1.5096 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 3.0031 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1031 -3.6459 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 3.4297 2.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 4.0331 1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5223 0.9241 0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 -2.9321 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 -0.4075 -0.4393 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 2.2349 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4118 -1.6685 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -4.0074 0.6717 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 1.1025 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4715 2.1215 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5384 1.7830 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8585 2.7484 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5153 -0.0417 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8046 -1.3802 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 0.3337 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -2.3433 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -1.9680 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2174 -0.6294 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 -2.8661 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 0.6815 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 1.9771 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -1.6413 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -4.0845 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 0.4542 -2.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 3.0456 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 -2.7403 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 1.5226 -2.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 2.8183 -2.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -3.9084 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9908 1.7107 2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3503 0.1511 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 1.7277 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 2.8458 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1307 1.8789 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9859 2.0234 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2381 1.1306 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5543 2.1021 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8032 3.7030 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 -1.6870 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 1.3671 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 -0.2960 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 -3.8824 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 -0.2428 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9794 1.5014 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2143 -5.1461 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 -3.9615 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -3.5316 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 -0.5463 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 4.0595 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6637 1.3455 -3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 3.6496 -3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4809 -4.8321 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 2.0831 3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 1.3724 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 0.9041 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 47 1 0 0 0 0
10 25 1 0 0 0 0
10 48 1 0 0 0 0
11 23 1 0 0 0 0
11 26 2 0 0 0 0
12 23 2 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 32 1 0 0 0 0
29 53 1 0 0 0 0
30 33 2 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C22H25ClN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)
4.3 InChlKey
CLGWUCNXOBLWFM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)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
