3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-0.0674 -5.0070 -1.1447 Br 0 0 0 0 0 0 0 0 0 0 0 0
-8.8829 -1.4750 0.2925 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 0.8215 -0.5482 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 1.4177 0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 0.0664 -1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 2.2355 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 1.2537 -0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 0.0450 0.9852 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6210 0.5807 -1.1962 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 2.7219 -0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 3.1334 0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4215 0.5804 1.2537 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 0.1171 -1.1093 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 0.9126 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 -1.4339 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 1.4239 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 -1.9419 2.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -0.4855 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 1.8228 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -3.4616 2.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -1.3877 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4723 -0.9311 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 2.4187 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 -2.7354 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 -2.2788 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 3.5093 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1063 1.7901 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 -3.1810 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 0.6258 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6145 -0.0484 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5245 -0.4974 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2205 -0.6117 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -1.8038 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 -1.8034 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 0.4839 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 -1.5635 2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7610 -1.5429 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 -0.3821 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 -3.8894 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 -3.8707 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -3.7823 3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6029 -1.0567 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.2408 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 3.1994 0.1332 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3628 2.8560 1.8206 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0481 -3.4254 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 -2.6097 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 4.5566 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 0.9820 1.9043 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7843 2.5532 1.5731 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0757 -0.0811 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9106 -0.9050 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 32 1 0 0 0 0
3 5 2 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
7 27 1 0 0 0 0
7 29 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 26 2 0 0 0 0
11 19 2 0 0 0 0
11 26 1 0 0 0 0
12 29 1 0 0 0 0
12 30 2 0 0 0 0
13 29 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
M ISO 4 44 2 45 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxy-1,1,2,2-tetradeuterioethoxy]-N-(propylsulfamoyl)pyrimidin-4-amine
4.2 InChl
InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)/i8D2,9D2
4.3 InChlKey
JGCMEBMXRHSZKX-LZMSFWOYSA-N
4.4 Canonical SMILES
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OC1=NC=C(C=N1)Br)OC2=NC=NC(=C2C3=CC=C(C=C3)Br)NS(=O)(=O)NCCC
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
