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
1.5196 2.1496 -0.0341 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3949 2.7815 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 2.6798 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -0.1696 1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -1.6775 0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 2.1241 0.6129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 1.6478 -1.2702 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 -3.6201 -0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 -0.2535 -1.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 0.4554 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -0.2852 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5538 -0.1574 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 1.2803 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -1.6386 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 -1.5108 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 -2.2514 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 0.1744 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4864 -0.5627 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 0.8479 -1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9195 0.3761 2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 -2.3901 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 2.1213 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 0.1704 -2.1133 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7786 0.3975 1.8904 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7530 -2.2052 -2.2088 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3660 -1.9776 1.7833 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6406 1.1193 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -4.1566 -1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3859 -4.0649 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 0.0822 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 -0.0262 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 1.4689 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3408 -3.2444 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -2.7769 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8616 -1.7641 -0.5226 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 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 16 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 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 17 2 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 18 1 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-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)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
PJSFRIWCGOHTNF-LNFUJOGGSA-N
4.4 Canonical SMILES
COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)NC2=C(C(=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
