3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.2817 -2.2093 -0.5457 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 -2.8647 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 -2.9258 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 2.6164 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 -0.7546 1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0485 -1.7082 -1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 -1.2245 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 2.9545 1.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 0.9444 0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -0.6930 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -0.0977 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -0.0771 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -0.7718 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 1.7293 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0812 1.1135 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 1.1340 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 0.5079 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 1.3305 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -0.3270 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 3.4187 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -2.0955 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -1.5313 -2.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 -0.5585 1.7705 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3155 -0.5183 -1.7134 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7288 1.5679 2.5008 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2840 1.6053 -0.9720 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4526 0.8494 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3106 3.3853 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 3.4009 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 4.4071 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 3.5465 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 2.9949 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 -2.2841 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -2.2520 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 -2.8028 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 19 2 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
M ISO 4 23 2 24 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-2,3,5,6-tetradeuterio-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)/i3D,4D,5D,6D
4.3 InChlKey
ZZORFUFYDOWNEF-LNFUJOGGSA-N
4.4 Canonical SMILES
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)NC2=CC(=NC(=N2)OC)OC)[2H]
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
