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
0.7882 2.2320 -0.8459 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 2.8736 -1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 3.0536 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 -3.1007 -0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 0.4086 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 1.3578 -1.6726 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 -0.8977 -1.2539 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 0.8865 0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -2.0875 1.7241 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 0.9642 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 0.3922 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 0.5221 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 -1.0640 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5427 -0.6219 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 -0.4919 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 0.3965 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -1.7719 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 -0.0425 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 -1.3985 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7125 -3.4267 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 1.8161 1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 1.0201 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 0.7150 -1.7708 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5557 0.9518 1.7364 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3782 -1.0608 -0.7068 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8664 -0.8280 2.7899 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2143 -2.1225 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -2.5058 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 -2.4109 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 -4.5145 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0310 -2.9868 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 -3.1106 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 2.0139 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 2.2041 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 2.3296 0.9976 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 17 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 16 1 0 0 0 0
7 17 2 0 0 0 0
8 16 2 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
19 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-(4,6-dimethoxypyrimidin-2-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C12H14N4O4S/c1-19-10-7-11(20-2)15-12(14-10)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
RMSFTZDTJHYIFE-LNFUJOGGSA-N
4.4 Canonical SMILES
COC1=CC(=NC(=N1)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=NC(=CC(=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
