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
1.2818 -2.2096 -0.5458 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -2.8647 -1.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7878 -2.9265 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 2.6166 -1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 -0.7541 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 -1.7083 -1.5196 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 -1.2244 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6282 2.9544 1.2372 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 0.9448 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9707 -0.6934 -0.0215 C 1 0 0 0 0 0 0 0 0 0 0 0
2.9618 -0.0769 -0.7853 C 1 0 0 0 0 0 0 0 0 0 0 0
1.5299 -0.0985 1.1606 C 1 0 0 0 0 0 0 0 0 0 0 0
3.0715 1.7294 0.8153 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -0.7722 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 1.1345 -0.3669 C 1 0 0 0 0 0 0 0 0 0 0 0
2.0803 1.1129 1.5790 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.0700 0.5075 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9968 1.3305 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6054 -0.3266 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 3.4195 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 -2.0952 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -1.5312 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3149 -0.5178 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 -0.5597 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2825 1.6061 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 1.5670 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 0.8488 -2.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 3.3864 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 3.4011 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 4.4079 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 3.5471 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 2.9962 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 -2.8023 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -2.2520 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -2.2837 2.8753 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 14 1 0 0 0 0
6 22 1 0 0 0 0
7 14 1 0 0 0 0
7 19 2 0 0 0 0
8 13 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 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 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 6 10 13 11 13 12 13 13 13 15 13 16 13
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
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)/i3+1,4+1,5+1,6+1,8+1,9+1
4.3 InChlKey
ZZORFUFYDOWNEF-CICUYXHZSA-N
4.4 Canonical SMILES
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC
4.5 lsomeric SMILES
COC1=NC(=NC(=C1)NS(=O)(=O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)N)OC
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
