3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
0.3173 1.1313 0.3606 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 1.1009 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 1.7181 1.6951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 1.9743 -0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 -0.2551 0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 0.9308 -0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 -1.2173 -0.4649 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 0.4421 0.1175 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -0.0680 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 -1.0205 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 0.2678 -1.1752 C 1 0 0 0 0 0 0 0 0 0 0 0
2.6752 0.0655 1.2163 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.2439 -0.3439 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 -0.6597 -0.2700 C 1 0 0 0 0 0 0 0 0 0 0 0
3.6639 -0.2831 -1.3689 C 1 0 0 0 0 0 0 0 0 0 0 0
3.9418 -0.4855 1.0225 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -2.4244 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6144 -0.8733 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3224 -1.2072 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8095 0.5482 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 0.1850 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0376 -0.4155 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 -0.7768 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -3.0142 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 -2.5004 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 -2.8822 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9862 -1.1592 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3084 -0.1362 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6413 -1.7575 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 -1.3432 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2772 -1.4894 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 13 2 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 16 2 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
M ISO 6 8 13 11 13 12 13 14 13 15 13 16 13
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
4.2 InChl
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
4.3 InChlKey
NHUHCSRWZMLRLA-MSQIWANRSA-N
4.4 Canonical SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N
4.5 lsomeric SMILES
CC1=C(ON=C1C)NS(=O)(=O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)N
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
